(2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

C31H36N6O3 — CID 146257189

IUPAC(2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C31H36N6O3/c32-17-6-5-15-26(30(39)33-20-28-34-24-13-3-4-14-25(24)35-28)36-31(40)27-16-8-18-37(27)29(38)19-22-11-7-10-21-9-1-2-12-23(21)22/h1-4,7,9-14,26-27H,5-6,8,15-20,32H2,(H,33,39)(H,34,35)(H,36,40)/t26-,27-/m0/s1
InChIKeyVPRAKMULSYETKD-SVBPBHIXSA-N
MW540.67 g/mol
LogP3.18
Rot. Bonds11

About (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 146257189) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID146257189
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name(2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C31H36N6O3/c32-17-6-5-15-26(30(39)33-20-28-34-24-13-3-4-14-25(24)35-28)36-31(40)27-16-8-18-37(27)29(38)19-22-11-7-10-21-9-1-2-12-23(21)22/h1-4,7,9-14,26-27H,5-6,8,15-20,32H2,(H,33,39)(H,34,35)(H,36,40)/t26-,27-/m0/s1
InChIKeyVPRAKMULSYETKD-SVBPBHIXSA-N
XLogP3.18
TPSA133.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (CID 146257189) is (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is VPRAKMULSYETKD-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H36N6O3/c32-17-6-5-15-26(30(39)33-20-28-34-24-13-3-4-14-25(24)35-28)36-31(40)27-16-8-18-37(27)29(38)19-22-11-7-10-21-9-1-2-12-23(21)22/h1-4,7,9-14,26-27H,5-6,8,15-20,32H2,(H,33,39)(H,34,35)(H,36,40)/t26-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-(1H-benzimidazol-2-ylmethylamino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).