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

C40H46ClN7O6 — CID 171489613

IUPACtert-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
SMILESCOc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCC5CCO5)cn4)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H46ClN7O6/c1-24-29(7-6-8-31(24)46-37(50)33-12-9-25(20-44-33)19-42-21-28-16-18-53-28)36-35(41)30(15-17-43-36)32-13-10-26(38(47-32)52-5)22-48(39(51)54-40(2,3)4)23-27-11-14-34(49)45-27/h6-10,12-13,15,17,20,27-28,42H,11,14,16,18-19,21-23H2,1-5H3,(H,45,49)(H,46,50)/t27-,28?/m0/s1
InChIKeyOEONUBSXGPEJTQ-MBMZGMDYSA-N
MW756.30 g/mol
LogP6.32
Rot. Bonds13

About 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

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 (PubChem CID 171489613) has the molecular formula C40H46ClN7O6 and a molecular weight of 756.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171489613
Molecular FormulaC40H46ClN7O6
Molecular Weight756.30 g/mol
Exact Mass755.32
IUPAC Nametert-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
SMILESCOc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCC5CCO5)cn4)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H46ClN7O6/c1-24-29(7-6-8-31(24)46-37(50)33-12-9-25(20-44-33)19-42-21-28-16-18-53-28)36-35(41)30(15-17-43-36)32-13-10-26(38(47-32)52-5)22-48(39(51)54-40(2,3)4)23-27-11-14-34(49)45-27/h6-10,12-13,15,17,20,27-28,42H,11,14,16,18-19,21-23H2,1-5H3,(H,45,49)(H,46,50)/t27-,28?/m0/s1
InChIKeyOEONUBSXGPEJTQ-MBMZGMDYSA-N
XLogP6.32
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.30
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-[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
N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide
CID 171490272
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
N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
CID 171490427
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
N-[3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]pyridine-2-carboxamide
CID 171489573
N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide
CID 171489525
N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 171489520

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCC5CCO5)cn4)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is OEONUBSXGPEJTQ-MBMZGMDYSA-N. The full InChI is InChI=1S/C40H46ClN7O6/c1-24-29(7-6-8-31(24)46-37(50)33-12-9-25(20-44-33)19-42-21-28-16-18-53-28)36-35(41)30(15-17-43-36)32-13-10-26(38(47-32)52-5)22-48(39(51)54-40(2,3)4)23-27-11-14-34(49)45-27/h6-10,12-13,15,17,20,27-28,42H,11,14,16,18-19,21-23H2,1-5H3,(H,45,49)(H,46,50)/t27-,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 756.30 g/mol, XLogP of 6.32, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171489613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).