[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

C38H47N7O5 — CID 122484002

IUPAC[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCCN(CC)CCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc4cn[nH]c4c3)c2)cc1
InChIInChI=1S/C38H47N7O5/c1-3-45(4-2)19-18-39-35(46)28-14-12-27(13-15-28)30-7-5-6-26(20-30)21-34(37(48)42-32-17-16-31-24-41-44-33(31)22-32)43-36(47)29-10-8-25(9-11-29)23-40-38(49)50/h5-7,12-17,20,22,24-25,29,34,40H,3-4,8-11,18-19,21,23H2,1-2H3,(H,39,46)(H,41,44)(H,42,48)(H,43,47)(H,49,50)/t25?,29?,34-/m0/s1
InChIKeyCLCSLYSFYTXDPI-DBAVLXHZSA-N
MW681.84 g/mol
LogP5.04
Rot. Bonds15

About [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122484002) has the molecular formula C38H47N7O5 and a molecular weight of 681.84 g/mol. Its IUPAC name is [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
PubChem CID122484002
Molecular FormulaC38H47N7O5
Molecular Weight681.84 g/mol
Exact Mass681.36
IUPAC Name[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCCN(CC)CCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc4cn[nH]c4c3)c2)cc1
InChIInChI=1S/C38H47N7O5/c1-3-45(4-2)19-18-39-35(46)28-14-12-27(13-15-28)30-7-5-6-26(20-30)21-34(37(48)42-32-17-16-31-24-41-44-33(31)22-32)43-36(47)29-10-8-25(9-11-29)23-40-38(49)50/h5-7,12-17,20,22,24-25,29,34,40H,3-4,8-11,18-19,21,23H2,1-2H3,(H,39,46)(H,41,44)(H,42,48)(H,43,47)(H,49,50)/t25?,29?,34-/m0/s1
InChIKeyCLCSLYSFYTXDPI-DBAVLXHZSA-N
XLogP5.04
TPSA168.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 55.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122483910
[4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122483968
tert-butyl N-[[4-[[(2S)-3-[4-[4-[(3-hydroxycyclobutyl)carbamoyl]-2-methylphenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122552213
4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide
CID 123988308
[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-[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-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 123890881
1-[2-(diethylamino)ethyl]-3-(1H-indazol-6-yl)urea
CID 91829802
[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-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
CID 144813486
tert-butyl N-[[4-[(3R)-3-[[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159404283
[4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122484224

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122484002) is [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is CCN(CC)CCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc4cn[nH]c4c3)c2)cc1.
What is the InChIKey of [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The InChIKey is CLCSLYSFYTXDPI-DBAVLXHZSA-N. The full InChI is InChI=1S/C38H47N7O5/c1-3-45(4-2)19-18-39-35(46)28-14-12-27(13-15-28)30-7-5-6-26(20-30)21-34(37(48)42-32-17-16-31-24-41-44-33(31)22-32)43-36(47)29-10-8-25(9-11-29)23-40-38(49)50/h5-7,12-17,20,22,24-25,29,34,40H,3-4,8-11,18-19,21,23H2,1-2H3,(H,39,46)(H,41,44)(H,42,48)(H,43,47)(H,49,50)/t25?,29?,34-/m0/s1.
What are the key properties of [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 681.84 g/mol, XLogP of 5.04, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122484002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).