4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one

C37H45N7O6 — CID 144813321

IUPAC4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(C(N)=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.O=C1CCC(CO)N1
InChIInChI=1S/C32H36N6O4.C5H9NO2/c1-18-14-23(29(34)39)10-12-25(18)21-6-2-19(3-7-21)15-28(36-30(40)22-8-4-20(17-33)5-9-22)31(41)35-24-11-13-26-27(16-24)38-32(42)37-26;7-3-4-1-2-5(8)6-4/h2-3,6-7,10-14,16,20,22,28H,4-5,8-9,15,17,33H2,1H3,(H2,34,39)(H,35,41)(H,36,40)(H2,37,38,42);4,7H,1-3H2,(H,6,8)/t20?,22?,28-;/m0./s1
InChIKeySSSGMPMMRFDWSP-QXBIBPNTSA-N
MW683.81 g/mol
LogP2.62
Rot. Bonds10

About 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 144813321) has the molecular formula C37H45N7O6 and a molecular weight of 683.81 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID144813321
Molecular FormulaC37H45N7O6
Molecular Weight683.81 g/mol
Exact Mass683.34
IUPAC Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(C(N)=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.O=C1CCC(CO)N1
InChIInChI=1S/C32H36N6O4.C5H9NO2/c1-18-14-23(29(34)39)10-12-25(18)21-6-2-19(3-7-21)15-28(36-30(40)22-8-4-20(17-33)5-9-22)31(41)35-24-11-13-26-27(16-24)38-32(42)37-26;7-3-4-1-2-5(8)6-4/h2-3,6-7,10-14,16,20,22,28H,4-5,8-9,15,17,33H2,1H3,(H2,34,39)(H,35,41)(H,36,40)(H2,37,38,42);4,7H,1-3H2,(H,6,8)/t20?,22?,28-;/m0./s1
InChIKeySSSGMPMMRFDWSP-QXBIBPNTSA-N
XLogP2.62
TPSA225.29 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 52.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one with MolForge

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Related Compounds

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-3-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 122528122
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylbenzamide;hydrochloride
CID 122528232
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702
[4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122459225
6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride
CID 122528280
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(1-hydroxypropan-2-yl)-3-methylbenzamide;hydrochloride
CID 122528272
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 123934459
4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
CID 144813486
4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
CID 123874876
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 122528217
4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122528478
4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
CID 123437388

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one (CID 144813321) is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one is Cc1cc(C(N)=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.O=C1CCC(CO)N1.
What is the InChIKey of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is SSSGMPMMRFDWSP-QXBIBPNTSA-N. The full InChI is InChI=1S/C32H36N6O4.C5H9NO2/c1-18-14-23(29(34)39)10-12-25(18)21-6-2-19(3-7-21)15-28(36-30(40)22-8-4-20(17-33)5-9-22)31(41)35-24-11-13-26-27(16-24)38-32(42)37-26;7-3-4-1-2-5(8)6-4/h2-3,6-7,10-14,16,20,22,28H,4-5,8-9,15,17,33H2,1H3,(H2,34,39)(H,35,41)(H,36,40)(H2,37,38,42);4,7H,1-3H2,(H,6,8)/t20?,22?,28-;/m0./s1.
What are the key properties of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one?
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 683.81 g/mol, XLogP of 2.62, 10 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 144813321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).