(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide

C30H43N7O3 — CID 71720075

IUPAC(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C30H43N7O3/c31-17-5-4-11-25(28(39)34-18-6-7-19-35-30(32)33)36-29(40)26-12-8-20-37(26)21-27(38)24-15-13-23(14-16-24)22-9-2-1-3-10-22/h1-3,9-10,13-16,25-26H,4-8,11-12,17-21,31H2,(H,34,39)(H,36,40)(H4,32,33,35)/t25-,26-/m0/s1
InChIKeyIBGNMHXKSAZSSZ-UIOOFZCWSA-N
MW549.72 g/mol
LogP1.78
Rot. Bonds16

About (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 71720075) has the molecular formula C30H43N7O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID71720075
Molecular FormulaC30H43N7O3
Molecular Weight549.72 g/mol
Exact Mass549.34
IUPAC Name(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C30H43N7O3/c31-17-5-4-11-25(28(39)34-18-6-7-19-35-30(32)33)36-29(40)26-12-8-20-37(26)21-27(38)24-15-13-23(14-16-24)22-9-2-1-3-10-22/h1-3,9-10,13-16,25-26H,4-8,11-12,17-21,31H2,(H,34,39)(H,36,40)(H4,32,33,35)/t25-,26-/m0/s1
InChIKeyIBGNMHXKSAZSSZ-UIOOFZCWSA-N
XLogP1.78
TPSA168.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 71720075) is (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCN1CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is IBGNMHXKSAZSSZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H43N7O3/c31-17-5-4-11-25(28(39)34-18-6-7-19-35-30(32)33)36-29(40)26-12-8-20-37(26)21-27(38)24-15-13-23(14-16-24)22-9-2-1-3-10-22/h1-3,9-10,13-16,25-26H,4-8,11-12,17-21,31H2,(H,34,39)(H,36,40)(H4,32,33,35)/t25-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 1.78, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71720075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).