[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

C38H43N9O6 — CID 122459801

IUPAC[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
SMILESCc1ccc(C(=O)NC2CCNC(=O)C2)cc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C38H43N9O6/c1-22-2-7-28(36(50)42-30-16-17-39-33(48)20-30)19-31(22)25-8-3-23(4-9-25)18-32(43-35(49)27-10-5-24(6-11-27)21-40-38(52)53)37(51)41-29-14-12-26(13-15-29)34-44-46-47-45-34/h2-4,7-9,12-15,19,24,27,30,32,40H,5-6,10-11,16-18,20-21H2,1H3,(H,39,48)(H,41,51)(H,42,50)(H,43,49)(H,52,53)(H,44,45,46,47)/t24?,27?,30?,32-/m0/s1
InChIKeyPTZPRFDNQWXGHB-MFSLVQQFSA-N
MW721.82 g/mol
LogP3.59
Rot. Bonds12

About [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

[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 (PubChem CID 122459801) has the molecular formula C38H43N9O6 and a molecular weight of 721.82 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122459801
Molecular FormulaC38H43N9O6
Molecular Weight721.82 g/mol
Exact Mass721.33
IUPAC Name[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
SMILESCc1ccc(C(=O)NC2CCNC(=O)C2)cc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C38H43N9O6/c1-22-2-7-28(36(50)42-30-16-17-39-33(48)20-30)19-31(22)25-8-3-23(4-9-25)18-32(43-35(49)27-10-5-24(6-11-27)21-40-38(52)53)37(51)41-29-14-12-26(13-15-29)34-44-46-47-45-34/h2-4,7-9,12-15,19,24,27,30,32,40H,5-6,10-11,16-18,20-21H2,1H3,(H,39,48)(H,41,51)(H,42,50)(H,43,49)(H,52,53)(H,44,45,46,47)/t24?,27?,30?,32-/m0/s1
InChIKeyPTZPRFDNQWXGHB-MFSLVQQFSA-N
XLogP3.59
TPSA220.19 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.82
LogP ≤ 53.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[[4-[[3-[4-[5-[(4-hydroxycyclohexyl)carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123527034
[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
[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-[[(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
[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-[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
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
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
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
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
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-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(C(=O)NC2CCNC(=O)C2)cc1-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-5-[(2-oxopiperidin-4-yl)carbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The InChIKey is PTZPRFDNQWXGHB-MFSLVQQFSA-N. The full InChI is InChI=1S/C38H43N9O6/c1-22-2-7-28(36(50)42-30-16-17-39-33(48)20-30)19-31(22)25-8-3-23(4-9-25)18-32(43-35(49)27-10-5-24(6-11-27)21-40-38(52)53)37(51)41-29-14-12-26(13-15-29)34-44-46-47-45-34/h2-4,7-9,12-15,19,24,27,30,32,40H,5-6,10-11,16-18,20-21H2,1H3,(H,39,48)(H,41,51)(H,42,50)(H,43,49)(H,52,53)(H,44,45,46,47)/t24?,27?,30?,32-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 721.82 g/mol, XLogP of 3.59, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122459801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).