N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide

C31H35N7O4 — CID 59969728

IUPACN-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4CNC(=O)c4ccccc4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C31H35N7O4/c1-21-16-23-17-24(12-13-27(23)42-21)35-31(34-20-32)36-26-11-5-6-14-37(30(26)41)19-28(39)38-15-7-10-25(38)18-33-29(40)22-8-3-2-4-9-22/h2-4,8-9,12-13,16-17,25-26H,5-7,10-11,14-15,18-19H2,1H3,(H,33,40)(H2,34,35,36)/t25-,26+/m1/s1
InChIKeyDQSPBTNIRQEMQU-FTJBHMTQSA-N
MW569.67 g/mol
LogP3.38
Rot. Bonds7

About N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide

N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide (PubChem CID 59969728) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide
PubChem CID59969728
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC NameN-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4CNC(=O)c4ccccc4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C31H35N7O4/c1-21-16-23-17-24(12-13-27(23)42-21)35-31(34-20-32)36-26-11-5-6-14-37(30(26)41)19-28(39)38-15-7-10-25(38)18-33-29(40)22-8-3-2-4-9-22/h2-4,8-9,12-13,16-17,25-26H,5-7,10-11,14-15,18-19H2,1H3,(H,33,40)(H2,34,35,36)/t25-,26+/m1/s1
InChIKeyDQSPBTNIRQEMQU-FTJBHMTQSA-N
XLogP3.38
TPSA143.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide with MolForge

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Related Compounds

2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine
CID 20690962
N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691310
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 20690686
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 20690660
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(4-phenylbutyl)acetamide
CID 59969822
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 59970024
N-[(2-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 59970003
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 59970082
N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 59970111
N-[(4-chlorophenyl)methyl]-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691278
1-cyano-2-[(3S)-1-[2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
CID 59969809
4-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]benzoic acid
CID 20691033

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide (CID 59969728) is N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4CNC(=O)c4ccccc4)C3=O)NC#N)ccc2o1.
What is the InChIKey of N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is DQSPBTNIRQEMQU-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-21-16-23-17-24(12-13-27(23)42-21)35-31(34-20-32)36-26-11-5-6-14-37(30(26)41)19-28(39)38-15-7-10-25(38)18-33-29(40)22-8-3-2-4-9-22/h2-4,8-9,12-13,16-17,25-26H,5-7,10-11,14-15,18-19H2,1H3,(H,33,40)(H2,34,35,36)/t25-,26+/m1/s1.
What are the key properties of N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide?
N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 569.67 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 59969728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).