[4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

C35H40N6O7S — CID 122459226

IUPAC[4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
InChIInChI=1S/C35H40N6O7S/c1-20-16-27(49(47,48)41-25-10-11-25)13-15-28(20)23-6-2-21(3-7-23)17-31(34(44)37-26-12-14-29-30(18-26)39-40-33(29)43)38-32(42)24-8-4-22(5-9-24)19-36-35(45)46/h2-3,6-7,12-16,18,22,24-25,31,36,41H,4-5,8-11,17,19H2,1H3,(H,37,44)(H,38,42)(H,45,46)(H2,39,40,43)/t22?,24?,31-/m0/s1
InChIKeyMPMVPNPVPZZYII-PNUYIHRXSA-N
MW688.81 g/mol
LogP4.01
Rot. Bonds12

About [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122459226) has the molecular formula C35H40N6O7S and a molecular weight of 688.81 g/mol. Its IUPAC name is [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
PubChem CID122459226
Molecular FormulaC35H40N6O7S
Molecular Weight688.81 g/mol
Exact Mass688.27
IUPAC Name[4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
InChIInChI=1S/C35H40N6O7S/c1-20-16-27(49(47,48)41-25-10-11-25)13-15-28(20)23-6-2-21(3-7-23)17-31(34(44)37-26-12-14-29-30(18-26)39-40-33(29)43)38-32(42)24-8-4-22(5-9-24)19-36-35(45)46/h2-3,6-7,12-16,18,22,24-25,31,36,41H,4-5,8-11,17,19H2,1H3,(H,37,44)(H,38,42)(H,45,46)(H2,39,40,43)/t22?,24?,31-/m0/s1
InChIKeyMPMVPNPVPZZYII-PNUYIHRXSA-N
XLogP4.01
TPSA202.35 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 54.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122459226) is [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is Cc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1.
What is the InChIKey of [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The InChIKey is MPMVPNPVPZZYII-PNUYIHRXSA-N. The full InChI is InChI=1S/C35H40N6O7S/c1-20-16-27(49(47,48)41-25-10-11-25)13-15-28(20)23-6-2-21(3-7-23)17-31(34(44)37-26-12-14-29-30(18-26)39-40-33(29)43)38-32(42)24-8-4-22(5-9-24)19-36-35(45)46/h2-3,6-7,12-16,18,22,24-25,31,36,41H,4-5,8-11,17,19H2,1H3,(H,37,44)(H,38,42)(H,45,46)(H2,39,40,43)/t22?,24?,31-/m0/s1.
What are the key properties of [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
[4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 688.81 g/mol, XLogP of 4.01, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122459226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).