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CAS 208041-90-1 H-ARG-SER-ARG-THR-ARG-GLN-PHE-TYR-GLY-LEU-MET-NH2 molecular structure lightbox
CAS RN: 208041-90-1

H-ARG-SER-ARG-THR-ARG-GLN-PHE-TYR-GLY-LEU-MET-NH2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250501 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS208041-90-1
  • Purity/Analytical Methods: >99.0%
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208041-90-1 / (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide

Standard CAS: 208041-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208041-90-1
Multi CAS
No
Molecular Formula
C61H100N22O15S
Molecular Weight
1413.700000
Exact Mass
1412.745922
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)N)O
InChI
InChI=1S/C61H100N22O15S/c1-32(2)27-42(55(95)76-38(49(64)89)22-26-99-4)75-47(88)30-74-51(91)43(29-35-16-18-36(86)19-17-35)80-56(96)44(28-34-11-6-5-7-12-34)81-53(93)41(20-21-46(63)87)78-52(92)39(14-9-24-72-60(67)68)79-58(98)48(33(3)85)83-54(94)40(15-10-25-73-61(69)70)77-57(97)45(31-84)82-50(90)37(62)13-8-23-71-59(65)66/h5-7,11-12,16-19,32-33,37-45,48,84-86H,8-10,13-15,20-31,62H2,1-4H3,(H2,63,87)(H2,64,89)(H,74,91)(H,75,88)(H,76,95)(H,77,97)(H,78,92)(H,79,98)(H,80,96)(H,81,93)(H,82,90)(H,83,94)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t33-,37+,38+,39+,40+,41+,42+,43+,44+,45+,48+/m1/s1
InChIKey
ZOLDEMZLDJFVRY-RULPZMNSSA-N

Computed Properties

Structural Parameters

Heavy atom count
99
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
47
H-bond acceptors
20
H-bond donors
22
Molar refractivity
368.89
TPSA
657.09

LogP / Solubility

WLOGP
-7.93
MLOGP
-6.83
XLogP3
-5.9
Consensus LogP
-6.89
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-16.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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