4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide

C35H40ClN9O3 — CID 122528449

IUPAC4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)N[C@@H]4CCNC4)cc3Cl)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C35H40ClN9O3/c36-30-18-26(34(47)40-28-15-16-38-20-28)11-14-29(30)23-5-1-21(2-6-23)17-31(41-33(46)25-7-3-22(19-37)4-8-25)35(48)39-27-12-9-24(10-13-27)32-42-44-45-43-32/h1-2,5-6,9-14,18,22,25,28,31,38H,3-4,7-8,15-17,19-20,37H2,(H,39,48)(H,40,47)(H,41,46)(H,42,43,44,45)/t22?,25?,28-,31+/m1/s1
InChIKeyWRZFLLCCVOUHPH-RCXJOBFPSA-N
MW670.22 g/mol
LogP3.71
Rot. Bonds11

About 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide (PubChem CID 122528449) has the molecular formula C35H40ClN9O3 and a molecular weight of 670.22 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
PubChem CID122528449
Molecular FormulaC35H40ClN9O3
Molecular Weight670.22 g/mol
Exact Mass669.29
IUPAC Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)N[C@@H]4CCNC4)cc3Cl)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C35H40ClN9O3/c36-30-18-26(34(47)40-28-15-16-38-20-28)11-14-29(30)23-5-1-21(2-6-23)17-31(41-33(46)25-7-3-22(19-37)4-8-25)35(48)39-27-12-9-24(10-13-27)32-42-44-45-43-32/h1-2,5-6,9-14,18,22,25,28,31,38H,3-4,7-8,15-17,19-20,37H2,(H,39,48)(H,40,47)(H,41,46)(H,42,43,44,45)/t22?,25?,28-,31+/m1/s1
InChIKeyWRZFLLCCVOUHPH-RCXJOBFPSA-N
XLogP3.71
TPSA179.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.22
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide with MolForge

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Related Compounds

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-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide;hydrochloride
CID 122528441
4-[5-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]-2-methoxyphenyl]-3-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 122484015
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
2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride
CID 122462061
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 122528374
3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide
CID 123937500
4-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methoxybenzamide;hydrochloride
CID 122528131
4-[[3-chloro-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528100
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-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-methylbenzamide;hydrochloride
CID 122484133

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide (CID 122528449) is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide is NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)N[C@@H]4CCNC4)cc3Cl)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide?
The InChIKey is WRZFLLCCVOUHPH-RCXJOBFPSA-N. The full InChI is InChI=1S/C35H40ClN9O3/c36-30-18-26(34(47)40-28-15-16-38-20-28)11-14-29(30)23-5-1-21(2-6-23)17-31(41-33(46)25-7-3-22(19-37)4-8-25)35(48)39-27-12-9-24(10-13-27)32-42-44-45-43-32/h1-2,5-6,9-14,18,22,25,28,31,38H,3-4,7-8,15-17,19-20,37H2,(H,39,48)(H,40,47)(H,41,46)(H,42,43,44,45)/t22?,25?,28-,31+/m1/s1.
What are the key properties of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide?
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide has a molecular weight of 670.22 g/mol, XLogP of 3.71, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 122528449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).