[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

C36H42N8O5 — CID 122528094

IUPAC[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C36H42N8O5/c1-21(2)38-34(46)28-14-17-30(22(3)18-28)25-8-4-23(5-9-25)19-31(40-33(45)27-10-6-24(7-11-27)20-37-36(48)49)35(47)39-29-15-12-26(13-16-29)32-41-43-44-42-32/h4-5,8-9,12-18,21,24,27,31,37H,6-7,10-11,19-20H2,1-3H3,(H,38,46)(H,39,47)(H,40,45)(H,48,49)(H,41,42,43,44)/t24?,27?,31-/m0/s1
InChIKeyBNVPZMIZCITFRT-YXKWMEBHSA-N
MW666.78 g/mol
LogP4.72
Rot. Bonds12

About [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122528094) has the molecular formula C36H42N8O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
PubChem CID122528094
Molecular FormulaC36H42N8O5
Molecular Weight666.78 g/mol
Exact Mass666.33
IUPAC Name[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C36H42N8O5/c1-21(2)38-34(46)28-14-17-30(22(3)18-28)25-8-4-23(5-9-25)19-31(40-33(45)27-10-6-24(7-11-27)20-37-36(48)49)35(47)39-29-15-12-26(13-16-29)32-41-43-44-42-32/h4-5,8-9,12-18,21,24,27,31,37H,6-7,10-11,19-20H2,1-3H3,(H,38,46)(H,39,47)(H,40,45)(H,48,49)(H,41,42,43,44)/t24?,27?,31-/m0/s1
InChIKeyBNVPZMIZCITFRT-YXKWMEBHSA-N
XLogP4.72
TPSA191.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 54.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528457
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-[[(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
[4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122484095
[4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528144
[4-[[(2S)-3-[4-[2-methyl-5-[(2-oxopiperidin-4-yl)carbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122459801
[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528313
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-[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]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 122528217
[4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid
CID 122459799
tert-butyl N-[[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]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750065

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122528094) is [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is Cc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The InChIKey is BNVPZMIZCITFRT-YXKWMEBHSA-N. The full InChI is InChI=1S/C36H42N8O5/c1-21(2)38-34(46)28-14-17-30(22(3)18-28)25-8-4-23(5-9-25)19-31(40-33(45)27-10-6-24(7-11-27)20-37-36(48)49)35(47)39-29-15-12-26(13-16-29)32-41-43-44-42-32/h4-5,8-9,12-18,21,24,27,31,37H,6-7,10-11,19-20H2,1-3H3,(H,38,46)(H,39,47)(H,40,45)(H,48,49)(H,41,42,43,44)/t24?,27?,31-/m0/s1.
What are the key properties of [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 666.78 g/mol, XLogP of 4.72, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122528094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).