(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

C30H38N4O8 — CID 10650919

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C30H38N4O8/c1-17(2)14-22(28(39)33-23(16-25(36)37)29(40)34-26(18(3)4)30(41)42)32-24(35)15-19-10-12-21(13-11-19)31-27(38)20-8-6-5-7-9-20/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,34,40)(H,36,37)(H,41,42)/t22-,23-,26-/m0/s1
InChIKeyIHNPFECGPDEUPE-FXSPECFOSA-N
MW582.65 g/mol
LogP2.20
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 10650919) has the molecular formula C30H38N4O8 and a molecular weight of 582.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID10650919
Molecular FormulaC30H38N4O8
Molecular Weight582.65 g/mol
Exact Mass582.27
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C30H38N4O8/c1-17(2)14-22(28(39)33-23(16-25(36)37)29(40)34-26(18(3)4)30(41)42)32-24(35)15-19-10-12-21(13-11-19)31-27(38)20-8-6-5-7-9-20/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,34,40)(H,36,37)(H,41,42)/t22-,23-,26-/m0/s1
InChIKeyIHNPFECGPDEUPE-FXSPECFOSA-N
XLogP2.20
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 10650919) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is IHNPFECGPDEUPE-FXSPECFOSA-N. The full InChI is InChI=1S/C30H38N4O8/c1-17(2)14-22(28(39)33-23(16-25(36)37)29(40)34-26(18(3)4)30(41)42)32-24(35)15-19-10-12-21(13-11-19)31-27(38)20-8-6-5-7-9-20/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,34,40)(H,36,37)(H,41,42)/t22-,23-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 582.65 g/mol, XLogP of 2.20, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-benzamidophenyl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10650919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).