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

C39H49N9O3 — CID 123934459

IUPAC4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
SMILESCNC1CCC(NC(=O)c2ccc(-c3ccc(CC(NC(=O)C4CCC(CN)CC4)C(=O)Nc4ccc(-c5nn[nH]n5)cc4)cc3)c(C)c2)CC1
InChIInChI=1S/C39H49N9O3/c1-24-21-30(38(50)42-33-18-16-31(41-2)17-19-33)13-20-34(24)27-7-3-25(4-8-27)22-35(44-37(49)29-9-5-26(23-40)6-10-29)39(51)43-32-14-11-28(12-15-32)36-45-47-48-46-36/h3-4,7-8,11-15,20-21,26,29,31,33,35,41H,5-6,9-10,16-19,22-23,40H2,1-2H3,(H,42,50)(H,43,51)(H,44,49)(H,45,46,47,48)
InChIKeyYXTZLXMFKRQEFL-UHFFFAOYSA-N
MW691.88 g/mol
LogP4.53
Rot. Bonds12

About 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

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 (PubChem CID 123934459) has the molecular formula C39H49N9O3 and a molecular weight of 691.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
PubChem CID123934459
Molecular FormulaC39H49N9O3
Molecular Weight691.88 g/mol
Exact Mass691.40
IUPAC Name4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
SMILESCNC1CCC(NC(=O)c2ccc(-c3ccc(CC(NC(=O)C4CCC(CN)CC4)C(=O)Nc4ccc(-c5nn[nH]n5)cc4)cc3)c(C)c2)CC1
InChIInChI=1S/C39H49N9O3/c1-24-21-30(38(50)42-33-18-16-31(41-2)17-19-33)13-20-34(24)27-7-3-25(4-8-27)22-35(44-37(49)29-9-5-26(23-40)6-10-29)39(51)43-32-14-11-28(12-15-32)36-45-47-48-46-36/h3-4,7-8,11-15,20-21,26,29,31,33,35,41H,5-6,9-10,16-19,22-23,40H2,1-2H3,(H,42,50)(H,43,51)(H,44,49)(H,45,46,47,48)
InChIKeyYXTZLXMFKRQEFL-UHFFFAOYSA-N
XLogP4.53
TPSA179.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 54.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 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-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 122528374
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-[(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-[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-[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-[(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
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-[(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
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-[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-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 122528236

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC1CCC(NC(=O)c2ccc(-c3ccc(CC(NC(=O)C4CCC(CN)CC4)C(=O)Nc4ccc(-c5nn[nH]n5)cc4)cc3)c(C)c2)CC1.
What is the InChIKey of 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?
The InChIKey is YXTZLXMFKRQEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N9O3/c1-24-21-30(38(50)42-33-18-16-31(41-2)17-19-33)13-20-34(24)27-7-3-25(4-8-27)22-35(44-37(49)29-9-5-26(23-40)6-10-29)39(51)43-32-14-11-28(12-15-32)36-45-47-48-46-36/h3-4,7-8,11-15,20-21,26,29,31,33,35,41H,5-6,9-10,16-19,22-23,40H2,1-2H3,(H,42,50)(H,43,51)(H,44,49)(H,45,46,47,48).
What are the key properties of 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?
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 has a molecular weight of 691.88 g/mol, XLogP of 4.53, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123934459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).