(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide

C41H47N5O4 — CID 6539257

IUPAC(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C41H47N5O4/c1-27(2)39(46-38(48)22-21-32-25-43-34-16-10-9-15-33(32)34)41(50)45-35(23-28-11-5-3-6-12-28)37(47)26-44-36(40(42)49)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,25,27,35-37,39,43-44,47H,21-24,26H2,1-2H3,(H2,42,49)(H,45,50)(H,46,48)/t35-,36-,37-,39-/m0/s1
InChIKeyRJCATVYOHCZSIZ-JEZWYNFKSA-N
MW673.86 g/mol
LogP4.68
Rot. Bonds17

About (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide

(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide (PubChem CID 6539257) has the molecular formula C41H47N5O4 and a molecular weight of 673.86 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
PubChem CID6539257
Molecular FormulaC41H47N5O4
Molecular Weight673.86 g/mol
Exact Mass673.36
IUPAC Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C41H47N5O4/c1-27(2)39(46-38(48)22-21-32-25-43-34-16-10-9-15-33(32)34)41(50)45-35(23-28-11-5-3-6-12-28)37(47)26-44-36(40(42)49)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,25,27,35-37,39,43-44,47H,21-24,26H2,1-2H3,(H2,42,49)(H,45,50)(H,46,48)/t35-,36-,37-,39-/m0/s1
InChIKeyRJCATVYOHCZSIZ-JEZWYNFKSA-N
XLogP4.68
TPSA149.34 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide (CID 6539257) is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The InChIKey is RJCATVYOHCZSIZ-JEZWYNFKSA-N. The full InChI is InChI=1S/C41H47N5O4/c1-27(2)39(46-38(48)22-21-32-25-43-34-16-10-9-15-33(32)34)41(50)45-35(23-28-11-5-3-6-12-28)37(47)26-44-36(40(42)49)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,25,27,35-37,39,43-44,47H,21-24,26H2,1-2H3,(H2,42,49)(H,45,50)(H,46,48)/t35-,36-,37-,39-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide has a molecular weight of 673.86 g/mol, XLogP of 4.68, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 6539257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).