(4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide

C39H50N6O7 — CID 138470864

IUPAC(4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide
SMILESCC[C@H](C)C(NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C39H50N6O7/c1-6-24(4)34(35(48)39(52)44-31(18-23(2)3)38(51)43-30(36(40)49)20-26-12-8-7-9-13-26)45-33(47)22-41-37(50)32(42-25(5)46)21-27-16-17-28-14-10-11-15-29(28)19-27/h7-17,19,23-24,30-32,34H,6,18,20-22H2,1-5H3,(H2,40,49)(H,41,50)(H,42,46)(H,43,51)(H,44,52)(H,45,47)/t24-,30-,31-,32-,34?/m0/s1
InChIKeyHWLSKIUDGDTUPL-WZZMOIAPSA-N
MW714.86 g/mol
LogP1.85
Rot. Bonds19

About (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide

(4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide (PubChem CID 138470864) has the molecular formula C39H50N6O7 and a molecular weight of 714.86 g/mol. Its IUPAC name is (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide.

Molecular Properties

Compound Name(4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide
PubChem CID138470864
Molecular FormulaC39H50N6O7
Molecular Weight714.86 g/mol
Exact Mass714.37
IUPAC Name(4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide
SMILESCC[C@H](C)C(NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C39H50N6O7/c1-6-24(4)34(35(48)39(52)44-31(18-23(2)3)38(51)43-30(36(40)49)20-26-12-8-7-9-13-26)45-33(47)22-41-37(50)32(42-25(5)46)21-27-16-17-28-14-10-11-15-29(28)19-27/h7-17,19,23-24,30-32,34H,6,18,20-22H2,1-5H3,(H2,40,49)(H,41,50)(H,42,46)(H,43,51)(H,44,52)(H,45,47)/t24-,30-,31-,32-,34?/m0/s1
InChIKeyHWLSKIUDGDTUPL-WZZMOIAPSA-N
XLogP1.85
TPSA205.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide with MolForge

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

Launch Full Analysis

Related Compounds

[1-[[1-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470555
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
(4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide
CID 138470818
benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138480848
(4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide
CID 138470824
[(2S)-1-[[(4S)-1-[[2-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470729
N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide
CID 138470607
[1-[[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470484
[1-[[1-[[1-(cyclopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470533
benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138480818
acetic acid;(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 73354737
N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
CID 138470487

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide?
The IUPAC name of (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide (CID 138470864) is (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide.
What is the SMILES notation for (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide?
The canonical SMILES for (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide is CC[C@H](C)C(NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide?
The InChIKey is HWLSKIUDGDTUPL-WZZMOIAPSA-N. The full InChI is InChI=1S/C39H50N6O7/c1-6-24(4)34(35(48)39(52)44-31(18-23(2)3)38(51)43-30(36(40)49)20-26-12-8-7-9-13-26)45-33(47)22-41-37(50)32(42-25(5)46)21-27-16-17-28-14-10-11-15-29(28)19-27/h7-17,19,23-24,30-32,34H,6,18,20-22H2,1-5H3,(H2,40,49)(H,41,50)(H,42,46)(H,43,51)(H,44,52)(H,45,47)/t24-,30-,31-,32-,34?/m0/s1.
What are the key properties of (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide?
(4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide has a molecular weight of 714.86 g/mol, XLogP of 1.85, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-oxohexanamide is sourced from PubChem (CID 138470864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).