N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide

C30H36N4O2 — CID 118423036

IUPACN-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](CCCCNC2CC2c2ccccc2)C(=O)N(N)Cc2ccccc2)cc1
InChIInChI=1S/C30H36N4O2/c1-22-15-17-25(18-16-22)29(35)33-27(30(36)34(31)21-23-10-4-2-5-11-23)14-8-9-19-32-28-20-26(28)24-12-6-3-7-13-24/h2-7,10-13,15-18,26-28,32H,8-9,14,19-21,31H2,1H3,(H,33,35)/t26?,27-,28?/m0/s1
InChIKeyOILMUPDWSBKIBA-XLQDAESGSA-N
MW484.64 g/mol
LogP4.31
Rot. Bonds12

About N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide

N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide (PubChem CID 118423036) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide
PubChem CID118423036
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC NameN-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](CCCCNC2CC2c2ccccc2)C(=O)N(N)Cc2ccccc2)cc1
InChIInChI=1S/C30H36N4O2/c1-22-15-17-25(18-16-22)29(35)33-27(30(36)34(31)21-23-10-4-2-5-11-23)14-8-9-19-32-28-20-26(28)24-12-6-3-7-13-24/h2-7,10-13,15-18,26-28,32H,8-9,14,19-21,31H2,1H3,(H,33,35)/t26?,27-,28?/m0/s1
InChIKeyOILMUPDWSBKIBA-XLQDAESGSA-N
XLogP4.31
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
CID 122494470
N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411687
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 118411675
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411699
4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 163913676
1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide
CID 90195721
4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
CID 157180412
N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 159328198
N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide
CID 159210981
2-amino-N-benzyl-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide
CID 74538696
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-[4-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide
CID 157442389
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide (CID 118423036) is N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](CCCCNC2CC2c2ccccc2)C(=O)N(N)Cc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide?
The InChIKey is OILMUPDWSBKIBA-XLQDAESGSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-22-15-17-25(18-16-22)29(35)33-27(30(36)34(31)21-23-10-4-2-5-11-23)14-8-9-19-32-28-20-26(28)24-12-6-3-7-13-24/h2-7,10-13,15-18,26-28,32H,8-9,14,19-21,31H2,1H3,(H,33,35)/t26?,27-,28?/m0/s1.
What are the key properties of N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide?
N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide has a molecular weight of 484.64 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 118423036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).