tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate

C30H36ClN7O5 — CID 139402915

IUPACtert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(NC(=O)OC(C)(C)C)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C30H36ClN7O5/c1-7-23(19-9-8-10-20(31)15-19)34-28(41)38-25(27(40)37(6)21-16-33-36(5)17-21)22(26(38)39)13-18-11-12-32-24(14-18)35-29(42)43-30(2,3)4/h8-12,14-17,22-23,25H,7,13H2,1-6H3,(H,34,41)(H,32,35,42)/t22-,23-,25+/m1/s1
InChIKeyNVLTXMKMBYMIFS-OYRHQHFDSA-N
MW610.12 g/mol
LogP4.71
Rot. Bonds8

About tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 139402915) has the molecular formula C30H36ClN7O5 and a molecular weight of 610.12 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate
PubChem CID139402915
Molecular FormulaC30H36ClN7O5
Molecular Weight610.12 g/mol
Exact Mass609.25
IUPAC Nametert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(NC(=O)OC(C)(C)C)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C30H36ClN7O5/c1-7-23(19-9-8-10-20(31)15-19)34-28(41)38-25(27(40)37(6)21-16-33-36(5)17-21)22(26(38)39)13-18-11-12-32-24(14-18)35-29(42)43-30(2,3)4/h8-12,14-17,22-23,25H,7,13H2,1-6H3,(H,34,41)(H,32,35,42)/t22-,23-,25+/m1/s1
InChIKeyNVLTXMKMBYMIFS-OYRHQHFDSA-N
XLogP4.71
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.12
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

(2S,3R)-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxo-1-N-[(1R)-1-phenylpropyl]-3-[(2-propan-2-yl-4-pyridinyl)methyl]azetidine-1,2-dicarboxamide
CID 156524579
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
CID 135169162
(2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
CID 139580584
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
CID 135169159
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
CID 139402881
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide
CID 159497047
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide
CID 139402975
(2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide
CID 135168957
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide
CID 159908324
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 135169126
(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1-pyridin-4-ylpropyl)azetidine-1,2-dicarboxamide
CID 142386730
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-dichlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
CID 135169025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate (CID 139402915) is tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(NC(=O)OC(C)(C)C)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is NVLTXMKMBYMIFS-OYRHQHFDSA-N. The full InChI is InChI=1S/C30H36ClN7O5/c1-7-23(19-9-8-10-20(31)15-19)34-28(41)38-25(27(40)37(6)21-16-33-36(5)17-21)22(26(38)39)13-18-11-12-32-24(14-18)35-29(42)43-30(2,3)4/h8-12,14-17,22-23,25H,7,13H2,1-6H3,(H,34,41)(H,32,35,42)/t22-,23-,25+/m1/s1.
What are the key properties of tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 610.12 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2S,3R)-1-[[(1R)-1-(3-chlorophenyl)propyl]carbamoyl]-2-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 139402915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).