(2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide

C34H45N5O4 — CID 91060455

IUPAC(2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide
SMILESCC[C@H](C)CN(C(=O)Cn1ccnc1)N(C(=O)CCC(C)C)[C@@H](CC=Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C34H45N5O4/c1-5-28(4)23-38(33(41)24-37-22-21-35-26-37)39(32(40)20-19-27(2)3)31(18-12-17-29-13-8-6-9-14-29)34(42)36-43-25-30-15-10-7-11-16-30/h6-17,21-22,26-28,31H,5,18-20,23-25H2,1-4H3,(H,36,42)/t28-,31-/m0/s1
InChIKeyAMDLNAYCUPXXDS-IZEXYCQBSA-N
MW587.77 g/mol
LogP5.66
Rot. Bonds16

About (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide

(2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide (PubChem CID 91060455) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide
PubChem CID91060455
Molecular FormulaC34H45N5O4
Molecular Weight587.77 g/mol
Exact Mass587.35
IUPAC Name(2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide
SMILESCC[C@H](C)CN(C(=O)Cn1ccnc1)N(C(=O)CCC(C)C)[C@@H](CC=Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C34H45N5O4/c1-5-28(4)23-38(33(41)24-37-22-21-35-26-37)39(32(40)20-19-27(2)3)31(18-12-17-29-13-8-6-9-14-29)34(42)36-43-25-30-15-10-7-11-16-30/h6-17,21-22,26-28,31H,5,18-20,23-25H2,1-4H3,(H,36,42)/t28-,31-/m0/s1
InChIKeyAMDLNAYCUPXXDS-IZEXYCQBSA-N
XLogP5.66
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide 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

benzyl N-[1-[[1-(3-imidazol-1-ylpropylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353552
benzyl N-[(2S)-3-oxo-4-[3-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)butyl]imidazol-1-ium-1-yl]butan-2-yl]carbamate
CID 101901481
(2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide
CID 20657949
(2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide
CID 20657963
(2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide
CID 20657967
(2S)-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenylpentanamide
CID 20658004
(2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide
CID 20658007
N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide
CID 20658012
(2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide
CID 20658020
(2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide
CID 20658029
2(R)-[(N-benzyloxyamino)-methyl]-hexanoic acid-[2,2-dimethyl-1(S)-(1-methyl-1H-imidazole-2-carbonyl)-propyl]-amide
CID 21305259
2(R)-[(N-Benzyloxy-N-formylamino)-methyl]-hexanoic Acid-[2,2-dimethyl-1(S)-(1-methyl-1H-imidazole-2-carbonyl)-propyl]-amide
CID 21305265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide?
The IUPAC name of (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide (CID 91060455) is (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide.
What is the SMILES notation for (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide?
The canonical SMILES for (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide is CC[C@H](C)CN(C(=O)Cn1ccnc1)N(C(=O)CCC(C)C)[C@@H](CC=Cc1ccccc1)C(=O)NOCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide?
The InChIKey is AMDLNAYCUPXXDS-IZEXYCQBSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-5-28(4)23-38(33(41)24-37-22-21-35-26-37)39(32(40)20-19-27(2)3)31(18-12-17-29-13-8-6-9-14-29)34(42)36-43-25-30-15-10-7-11-16-30/h6-17,21-22,26-28,31H,5,18-20,23-25H2,1-4H3,(H,36,42)/t28-,31-/m0/s1.
What are the key properties of (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide?
(2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide has a molecular weight of 587.77 g/mol, XLogP of 5.66, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide is sourced from PubChem (CID 91060455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).