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CAS 223538-61-2 (Z-ASP-GLU-VAL-ASP)2-RHODAMINE 110 molecular structure lightbox
CAS RN: 223538-61-2

(Z-ASP-GLU-VAL-ASP)2-RHODAMINE 110

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Batchno.20250621 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS223538-61-2
  • Purity/Analytical Methods: >99.0%
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223538-61-2 / (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid

Standard CAS: 223538-61-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223538-61-2
Multi CAS
No
Molecular Formula
C72H78N10O27
Molecular Weight
1515.400000
Exact Mass
1514.503787
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC5=CC=CC=C5)C6=CC=CC=C6C(=O)O3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC7=CC=CC=C7
InChI
InChI=1S/C72H78N10O27/c1-35(2)59(81-61(95)45(23-25-53(83)84)75-65(99)49(31-57(91)92)79-70(104)106-33-37-13-7-5-8-14-37)67(101)77-47(29-55(87)88)63(97)73-39-19-21-43-51(27-39)108-52-28-40(20-22-44(52)72(43)42-18-12-11-17-41(42)69(103)109-72)74-64(98)48(30-56(89)90)78-68(102)60(36(3)4)82-62(96)46(24-26-54(85)86)76-66(100)50(32-58(93)94)80-71(105)107-34-38-15-9-6-10-16-38/h5-22,27-28,35-36,45-50,59-60H,23-26,29-34H2,1-4H3,(H,73,97)(H,74,98)(H,75,99)(H,76,100)(H,77,101)(H,78,102)(H,79,104)(H,80,105)(H,81,95)(H,82,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t45-,46-,47-,48-,49-,50-,59-,60-/m0/s1
InChIKey
MRLMIVOGDRELQK-DLODMIPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
109
Aromatic heavy atom count
30
Fraction Csp3
0.35
Rotatable bonds
38
H-bond acceptors
21
H-bond donors
16
Molar refractivity
373.07
TPSA
568.79

LogP / Solubility

WLOGP
2.57
MLOGP
2.42
XLogP3
1.7
Consensus LogP
2.23
Log S (ESOL)
-8.55
Class (ESOL)
Insoluble
Log S (Ali)
-13.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-10.14

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
10

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