tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C34H37BrClN7O5 — CID 171490284

IUPACtert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1nc(-c2ccnc(-c3cccc(NC(=O)c4ncc(Br)n4C)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H37BrClN7O5/c1-19-22(8-7-9-24(19)40-31(45)30-38-16-26(35)42(30)5)29-28(36)23(14-15-37-29)25-12-10-20(32(41-25)47-6)17-43(33(46)48-34(2,3)4)18-21-11-13-27(44)39-21/h7-10,12,14-16,21H,11,13,17-18H2,1-6H3,(H,39,44)(H,40,45)/t21-/m0/s1
InChIKeyRDMPQDITOHJGJM-NRFANRHFSA-N
MW739.07 g/mol
LogP6.55
Rot. Bonds9

About tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171490284) has the molecular formula C34H37BrClN7O5 and a molecular weight of 739.07 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID171490284
Molecular FormulaC34H37BrClN7O5
Molecular Weight739.07 g/mol
Exact Mass737.17
IUPAC Nametert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1nc(-c2ccnc(-c3cccc(NC(=O)c4ncc(Br)n4C)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H37BrClN7O5/c1-19-22(8-7-9-24(19)40-31(45)30-38-16-26(35)42(30)5)29-28(36)23(14-15-37-29)25-12-10-20(32(41-25)47-6)17-43(33(46)48-34(2,3)4)18-21-11-13-27(44)39-21/h7-10,12,14-16,21H,11,13,17-18H2,1-6H3,(H,39,44)(H,40,45)/t21-/m0/s1
InChIKeyRDMPQDITOHJGJM-NRFANRHFSA-N
XLogP6.55
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.07
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[6-[3-chloro-2-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171489753
tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171490243
tert-butyl N-[[6-[3-chloro-2-[2-methyl-3-[[5-[(oxetan-2-ylmethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171489613
tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171490280
tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[(5-formyl-4-methoxypyridine-2-carbonyl)amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171490208
tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171489700
N-[3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1-methylimidazole-2-carboxamide
CID 171490184
tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171490229
tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171815665
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[3-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696946
N-[3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]-1-methylimidazole-2-carboxamide
CID 171489673
N-[3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
CID 171489696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171490284) is tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ncc(Br)n4C)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is RDMPQDITOHJGJM-NRFANRHFSA-N. The full InChI is InChI=1S/C34H37BrClN7O5/c1-19-22(8-7-9-24(19)40-31(45)30-38-16-26(35)42(30)5)29-28(36)23(14-15-37-29)25-12-10-20(32(41-25)47-6)17-43(33(46)48-34(2,3)4)18-21-11-13-27(44)39-21/h7-10,12,14-16,21H,11,13,17-18H2,1-6H3,(H,39,44)(H,40,45)/t21-/m0/s1.
What are the key properties of tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 739.07 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[2-[3-[(5-bromo-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171490284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).