(2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

C30H35N5O4 — CID 162660511

IUPAC(2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C30H35N5O4/c31-16-4-3-14-25(29(38)33-23-12-6-11-22(18-23)28(32)37)34-30(39)26-15-7-17-35(26)27(36)19-21-10-5-9-20-8-1-2-13-24(20)21/h1-2,5-6,8-13,18,25-26H,3-4,7,14-17,19,31H2,(H2,32,37)(H,33,38)(H,34,39)/t25-,26-/m0/s1
InChIKeyZHERGTMEDBPBSO-UIOOFZCWSA-N
MW529.64 g/mol
LogP2.72
Rot. Bonds11

About (2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 162660511) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID162660511
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name(2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C30H35N5O4/c31-16-4-3-14-25(29(38)33-23-12-6-11-22(18-23)28(32)37)34-30(39)26-15-7-17-35(26)27(36)19-21-10-5-9-20-8-1-2-13-24(20)21/h1-2,5-6,8-13,18,25-26H,3-4,7,14-17,19,31H2,(H2,32,37)(H,33,38)(H,34,39)/t25-,26-/m0/s1
InChIKeyZHERGTMEDBPBSO-UIOOFZCWSA-N
XLogP2.72
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (CID 162660511) is (2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-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)Nc1cccc(C(N)=O)c1.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is ZHERGTMEDBPBSO-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H35N5O4/c31-16-4-3-14-25(29(38)33-23-12-6-11-22(18-23)28(32)37)34-30(39)26-15-7-17-35(26)27(36)19-21-10-5-9-20-8-1-2-13-24(20)21/h1-2,5-6,8-13,18,25-26H,3-4,7,14-17,19,31H2,(H2,32,37)(H,33,38)(H,34,39)/t25-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 2.72, 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-(3-carbamoylanilino)-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162660511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).