(2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide

C33H49N5O5 — CID 20658007

IUPAC(2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide
SMILESCC(C)CCC(=O)N([C@@H](CCCC1CCCC1)C(=O)NOCc1ccccc1)N(CC(C)C)C(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C33H49N5O5/c1-24(2)17-18-30(40)38(37(22-25(3)4)31(41)21-29(39)32-34-19-20-35-32)28(16-10-15-26-11-8-9-12-26)33(42)36-43-23-27-13-6-5-7-14-27/h5-7,13-14,19-20,24-26,28H,8-12,15-18,21-23H2,1-4H3,(H,34,35)(H,36,42)/t28-/m0/s1
InChIKeyVWTXDXNHUKDEPJ-NDEPHWFRSA-N
MW595.79 g/mol
LogP5.62
Rot. Bonds17

About (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide

(2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide (PubChem CID 20658007) has the molecular formula C33H49N5O5 and a molecular weight of 595.79 g/mol. Its IUPAC name is (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide.

Molecular Properties

Compound Name(2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide
PubChem CID20658007
Molecular FormulaC33H49N5O5
Molecular Weight595.79 g/mol
Exact Mass595.37
IUPAC Name(2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide
SMILESCC(C)CCC(=O)N([C@@H](CCCC1CCCC1)C(=O)NOCc1ccccc1)N(CC(C)C)C(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C33H49N5O5/c1-24(2)17-18-30(40)38(37(22-25(3)4)31(41)21-29(39)32-34-19-20-35-32)28(16-10-15-26-11-8-9-12-26)33(42)36-43-23-27-13-6-5-7-14-27/h5-7,13-14,19-20,24-26,28H,8-12,15-18,21-23H2,1-4H3,(H,34,35)(H,36,42)/t28-/m0/s1
InChIKeyVWTXDXNHUKDEPJ-NDEPHWFRSA-N
XLogP5.62
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide?
The IUPAC name of (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide (CID 20658007) is (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide.
What is the SMILES notation for (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide?
The canonical SMILES for (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide is CC(C)CCC(=O)N([C@@H](CCCC1CCCC1)C(=O)NOCc1ccccc1)N(CC(C)C)C(=O)CC(=O)c1ncc[nH]1.
What is the InChIKey of (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide?
The InChIKey is VWTXDXNHUKDEPJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H49N5O5/c1-24(2)17-18-30(40)38(37(22-25(3)4)31(41)21-29(39)32-34-19-20-35-32)28(16-10-15-26-11-8-9-12-26)33(42)36-43-23-27-13-6-5-7-14-27/h5-7,13-14,19-20,24-26,28H,8-12,15-18,21-23H2,1-4H3,(H,34,35)(H,36,42)/t28-/m0/s1.
What are the key properties of (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide?
(2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide has a molecular weight of 595.79 g/mol, XLogP of 5.62, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclopentyl-2-[[[3-(1H-imidazol-2-yl)-3-oxopropanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-phenylmethoxypentanamide is sourced from PubChem (CID 20658007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).