tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate

C39H46N8O5 — CID 122554995

IUPACtert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1cc2nc(C3CC3)nn2cc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C39H46N8O5/c1-22-17-33-44-35(26-13-14-26)45-46(33)21-29(22)25-9-5-23(6-10-25)18-32(34(40)48)47(28-15-16-30-31(19-28)43-37(50)42-30)36(49)27-11-7-24(8-12-27)20-41-38(51)52-39(2,3)4/h5-6,9-10,15-17,19,21,24,26-27,32H,7-8,11-14,18,20H2,1-4H3,(H2,40,48)(H,41,51)(H2,42,43,50)/t24?,27?,32-/m0/s1
InChIKeyKHFSXVURXIXGKT-BYCLCGIESA-N
MW706.85 g/mol
LogP5.51
Rot. Bonds10

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122554995) has the molecular formula C39H46N8O5 and a molecular weight of 706.85 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID122554995
Molecular FormulaC39H46N8O5
Molecular Weight706.85 g/mol
Exact Mass706.36
IUPAC Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1cc2nc(C3CC3)nn2cc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C39H46N8O5/c1-22-17-33-44-35(26-13-14-26)45-46(33)21-29(22)25-9-5-23(6-10-25)18-32(34(40)48)47(28-15-16-30-31(19-28)43-37(50)42-30)36(49)27-11-7-24(8-12-27)20-41-38(51)52-39(2,3)4/h5-6,9-10,15-17,19,21,24,26-27,32H,7-8,11-14,18,20H2,1-4H3,(H2,40,48)(H,41,51)(H2,42,43,50)/t24?,27?,32-/m0/s1
InChIKeyKHFSXVURXIXGKT-BYCLCGIESA-N
XLogP5.51
TPSA180.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate (CID 122554995) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate is Cc1cc2nc(C3CC3)nn2cc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is KHFSXVURXIXGKT-BYCLCGIESA-N. The full InChI is InChI=1S/C39H46N8O5/c1-22-17-33-44-35(26-13-14-26)45-46(33)21-29(22)25-9-5-23(6-10-25)18-32(34(40)48)47(28-15-16-30-31(19-28)43-37(50)42-30)36(49)27-11-7-24(8-12-27)20-41-38(51)52-39(2,3)4/h5-6,9-10,15-17,19,21,24,26-27,32H,7-8,11-14,18,20H2,1-4H3,(H2,40,48)(H,41,51)(H2,42,43,50)/t24?,27?,32-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 706.85 g/mol, XLogP of 5.51, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122554995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).