tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C39H46ClFN6O5 — CID 131750036

IUPACtert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)NC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3cc(F)c4cn[nH]c4c3)cc2)c(Cl)c1
InChIInChI=1S/C39H46ClFN6O5/c1-22(2)44-36(49)27-14-15-29(31(40)17-27)25-10-6-23(7-11-25)16-34(37(50)45-28-18-32(41)30-21-43-47-33(30)19-28)46-35(48)26-12-8-24(9-13-26)20-42-38(51)52-39(3,4)5/h6-7,10-11,14-15,17-19,21-22,24,26,34H,8-9,12-13,16,20H2,1-5H3,(H,42,51)(H,43,47)(H,44,49)(H,45,50)(H,46,48)/t24?,26?,34-/m0/s1
InChIKeySXTFYQBEAMCDAB-AFILTOKLSA-N
MW733.29 g/mol
LogP7.16
Rot. Bonds11

About tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 131750036) has the molecular formula C39H46ClFN6O5 and a molecular weight of 733.29 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID131750036
Molecular FormulaC39H46ClFN6O5
Molecular Weight733.29 g/mol
Exact Mass732.32
IUPAC Nametert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)NC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3cc(F)c4cn[nH]c4c3)cc2)c(Cl)c1
InChIInChI=1S/C39H46ClFN6O5/c1-22(2)44-36(49)27-14-15-29(31(40)17-27)25-10-6-23(7-11-25)16-34(37(50)45-28-18-32(41)30-21-43-47-33(30)19-28)46-35(48)26-12-8-24(9-13-26)20-42-38(51)52-39(3,4)5/h6-7,10-11,14-15,17-19,21-22,24,26,34H,8-9,12-13,16,20H2,1-5H3,(H,42,51)(H,43,47)(H,44,49)(H,45,50)(H,46,48)/t24?,26?,34-/m0/s1
InChIKeySXTFYQBEAMCDAB-AFILTOKLSA-N
XLogP7.16
TPSA154.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.29
LogP ≤ 57.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

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-chloro-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528100
tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate
CID 123823313
tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579609
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-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
[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
(3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid
CID 122528614
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
[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
tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123362683
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 131750036) is tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)NC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3cc(F)c4cn[nH]c4c3)cc2)c(Cl)c1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is SXTFYQBEAMCDAB-AFILTOKLSA-N. The full InChI is InChI=1S/C39H46ClFN6O5/c1-22(2)44-36(49)27-14-15-29(31(40)17-27)25-10-6-23(7-11-25)16-34(37(50)45-28-18-32(41)30-21-43-47-33(30)19-28)46-35(48)26-12-8-24(9-13-26)20-42-38(51)52-39(3,4)5/h6-7,10-11,14-15,17-19,21-22,24,26,34H,8-9,12-13,16,20H2,1-5H3,(H,42,51)(H,43,47)(H,44,49)(H,45,50)(H,46,48)/t24?,26?,34-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 733.29 g/mol, XLogP of 7.16, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 131750036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).