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CAS 57773-63-4 Triptorelin molecular structure lightbox
CAS RN: 57773-63-4

Triptorelin

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  • Product code: starshine_CAS57773-63-4
  • Purity/Analytical Methods: >99.0%
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57773-63-4 / (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Standard CAS: 57773-63-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57773-63-4
Multi CAS
Yes
Molecular Formula
C64H82N18O13
Molecular Weight
1311.400000
Exact Mass
1310.630875
InChI
InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
InChIKey
VXKHXGOKWPXYNA-PGBVPBMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
95
Aromatic heavy atom count
29
Fraction Csp3
0.42
Rotatable bonds
33
H-bond acceptors
15
H-bond donors
17
Molar refractivity
346.18
TPSA
490.42

LogP / Solubility

WLOGP
-2.29
MLOGP
-1.89
XLogP3
-0.3
Consensus LogP
-1.49
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.24
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)
-12.35

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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