(5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid

C40H50N4O5 — CID 57313353

IUPAC(5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid
SMILESCCCCc1ccc(C(C(N)=O)[C@H](C)N(CCCC)C(=O)[C@H](CCCC(=O)O)NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C40H50N4O5/c1-4-6-14-29-21-23-31(24-22-29)37(38(41)47)28(3)44(25-7-5-2)40(49)34(18-13-20-36(45)46)42-39(48)33-27-43(26-30-15-9-8-10-16-30)35-19-12-11-17-32(33)35/h8-12,15-17,19,21-24,27-28,34,37H,4-7,13-14,18,20,25-26H2,1-3H3,(H2,41,47)(H,42,48)(H,45,46)/t28-,34-,37?/m0/s1
InChIKeyPLGDBECFJTYSDA-SJVPFVBJSA-N
MW666.86 g/mol
LogP6.67
Rot. Bonds19

About (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid

(5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid (PubChem CID 57313353) has the molecular formula C40H50N4O5 and a molecular weight of 666.86 g/mol. Its IUPAC name is (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid
PubChem CID57313353
Molecular FormulaC40H50N4O5
Molecular Weight666.86 g/mol
Exact Mass666.38
IUPAC Name(5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid
SMILESCCCCc1ccc(C(C(N)=O)[C@H](C)N(CCCC)C(=O)[C@H](CCCC(=O)O)NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C40H50N4O5/c1-4-6-14-29-21-23-31(24-22-29)37(38(41)47)28(3)44(25-7-5-2)40(49)34(18-13-20-36(45)46)42-39(48)33-27-43(26-30-15-9-8-10-16-30)35-19-12-11-17-32(33)35/h8-12,15-17,19,21-24,27-28,34,37H,4-7,13-14,18,20,25-26H2,1-3H3,(H2,41,47)(H,42,48)(H,45,46)/t28-,34-,37?/m0/s1
InChIKeyPLGDBECFJTYSDA-SJVPFVBJSA-N
XLogP6.67
TPSA134.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid?
The IUPAC name of (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid (CID 57313353) is (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid is CCCCc1ccc(C(C(N)=O)[C@H](C)N(CCCC)C(=O)[C@H](CCCC(=O)O)NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid?
The InChIKey is PLGDBECFJTYSDA-SJVPFVBJSA-N. The full InChI is InChI=1S/C40H50N4O5/c1-4-6-14-29-21-23-31(24-22-29)37(38(41)47)28(3)44(25-7-5-2)40(49)34(18-13-20-36(45)46)42-39(48)33-27-43(26-30-15-9-8-10-16-30)35-19-12-11-17-32(33)35/h8-12,15-17,19,21-24,27-28,34,37H,4-7,13-14,18,20,25-26H2,1-3H3,(H2,41,47)(H,42,48)(H,45,46)/t28-,34-,37?/m0/s1.
What are the key properties of (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid?
(5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid has a molecular weight of 666.86 g/mol, XLogP of 6.67, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 57313353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).