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

C35H47N5O4 — CID 90785580

IUPAC(2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide
SMILESCCC(CC)CN(C(=O)Cn1ccnc1)N(C(=O)CCC(C)C)[C@@H](CC=Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C35H47N5O4/c1-5-29(6-2)24-39(34(42)25-38-23-22-36-27-38)40(33(41)21-20-28(3)4)32(19-13-18-30-14-9-7-10-15-30)35(43)37-44-26-31-16-11-8-12-17-31/h7-18,22-23,27-29,32H,5-6,19-21,24-26H2,1-4H3,(H,37,43)/t32-/m0/s1
InChIKeyNVVJLBCBQZGMHO-YTTGMZPUSA-N
MW601.79 g/mol
LogP6.05
Rot. Bonds17

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

(2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide (PubChem CID 90785580) has the molecular formula C35H47N5O4 and a molecular weight of 601.79 g/mol. Its IUPAC name is (2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide
PubChem CID90785580
Molecular FormulaC35H47N5O4
Molecular Weight601.79 g/mol
Exact Mass601.36
IUPAC Name(2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide
SMILESCCC(CC)CN(C(=O)Cn1ccnc1)N(C(=O)CCC(C)C)[C@@H](CC=Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C35H47N5O4/c1-5-29(6-2)24-39(34(42)25-38-23-22-36-27-38)40(33(41)21-20-28(3)4)32(19-13-18-30-14-9-7-10-15-30)35(43)37-44-26-31-16-11-8-12-17-31/h7-18,22-23,27-29,32H,5-6,19-21,24-26H2,1-4H3,(H,37,43)/t32-/m0/s1
InChIKeyNVVJLBCBQZGMHO-YTTGMZPUSA-N
XLogP6.05
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide?
The IUPAC name of (2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide (CID 90785580) is (2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide.
What is the SMILES notation for (2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide?
The canonical SMILES for (2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide is CCC(CC)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-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide?
The InChIKey is NVVJLBCBQZGMHO-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H47N5O4/c1-5-29(6-2)24-39(34(42)25-38-23-22-36-27-38)40(33(41)21-20-28(3)4)32(19-13-18-30-14-9-7-10-15-30)35(43)37-44-26-31-16-11-8-12-17-31/h7-18,22-23,27-29,32H,5-6,19-21,24-26H2,1-4H3,(H,37,43)/t32-/m0/s1.
What are the key properties of (2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide?
(2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide has a molecular weight of 601.79 g/mol, XLogP of 6.05, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide is sourced from PubChem (CID 90785580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).