tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate

C36H43N7O4 — CID 171084382

IUPACtert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1cc2ccc(Cn3cc(-c4cncc(-n5cccc5)c4)nn3)cc2n1C(=O)OC(C)(C)C)CC1CCC1
InChIInChI=1S/C36H43N7O4/c1-35(2,3)46-33(44)41(21-25-10-9-11-25)23-30-17-27-13-12-26(16-32(27)43(30)34(45)47-36(4,5)6)22-42-24-31(38-39-42)28-18-29(20-37-19-28)40-14-7-8-15-40/h7-8,12-20,24-25H,9-11,21-23H2,1-6H3
InChIKeyBABXPYMRKCKWHG-UHFFFAOYSA-N
MW637.79 g/mol
LogP7.45
Rot. Bonds8

About tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate

tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate (PubChem CID 171084382) has the molecular formula C36H43N7O4 and a molecular weight of 637.79 g/mol. Its IUPAC name is tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
PubChem CID171084382
Molecular FormulaC36H43N7O4
Molecular Weight637.79 g/mol
Exact Mass637.34
IUPAC Nametert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1cc2ccc(Cn3cc(-c4cncc(-n5cccc5)c4)nn3)cc2n1C(=O)OC(C)(C)C)CC1CCC1
InChIInChI=1S/C36H43N7O4/c1-35(2,3)46-33(44)41(21-25-10-9-11-25)23-30-17-27-13-12-26(16-32(27)43(30)34(45)47-36(4,5)6)22-42-24-31(38-39-42)28-18-29(20-37-19-28)40-14-7-8-15-40/h7-8,12-20,24-25H,9-11,21-23H2,1-6H3
InChIKeyBABXPYMRKCKWHG-UHFFFAOYSA-N
XLogP7.45
TPSA109.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
CID 171084369
tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
CID 176815710
tert-butyl N-(cyclobutylmethyl)-N-[[2-[(4-pyridin-3-yltriazol-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
CID 171084209
tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 176815794
6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid
CID 175331725
tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
CID 176815719
4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid
CID 155191170
tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate
CID 171084330
tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate
CID 171084215
tert-butyl N-[[2-(chloromethyl)imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 155167927
tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate
CID 171801795
tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate
CID 176815675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate (CID 171084382) is tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)N(Cc1cc2ccc(Cn3cc(-c4cncc(-n5cccc5)c4)nn3)cc2n1C(=O)OC(C)(C)C)CC1CCC1.
What is the InChIKey of tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate?
The InChIKey is BABXPYMRKCKWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O4/c1-35(2,3)46-33(44)41(21-25-10-9-11-25)23-30-17-27-13-12-26(16-32(27)43(30)34(45)47-36(4,5)6)22-42-24-31(38-39-42)28-18-29(20-37-19-28)40-14-7-8-15-40/h7-8,12-20,24-25H,9-11,21-23H2,1-6H3.
What are the key properties of tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate?
tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate has a molecular weight of 637.79 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 171084382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).