(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid

C33H38N4O7 — CID 139392291

IUPAC(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CN(CCc3ccccc3)C(=O)[C@H]3C(=O)N[C@@H]3C(=O)O)cc(C)n2)cc1
InChIInChI=1S/C33H38N4O7/c1-21-17-24(18-26(34-21)37(32(42)44-33(2,3)4)20-23-11-13-25(43-5)14-12-23)19-36(16-15-22-9-7-6-8-10-22)30(39)27-28(31(40)41)35-29(27)38/h6-14,17-18,27-28H,15-16,19-20H2,1-5H3,(H,35,38)(H,40,41)/t27-,28+/m1/s1
InChIKeyWUTYMONNQZVOCQ-IZLXSDGUSA-N
MW602.69 g/mol
LogP4.11
Rot. Bonds11

About (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 139392291) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID139392291
Molecular FormulaC33H38N4O7
Molecular Weight602.69 g/mol
Exact Mass602.27
IUPAC Name(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CN(CCc3ccccc3)C(=O)[C@H]3C(=O)N[C@@H]3C(=O)O)cc(C)n2)cc1
InChIInChI=1S/C33H38N4O7/c1-21-17-24(18-26(34-21)37(32(42)44-33(2,3)4)20-23-11-13-25(43-5)14-12-23)19-36(16-15-22-9-7-6-8-10-22)30(39)27-28(31(40)41)35-29(27)38/h6-14,17-18,27-28H,15-16,19-20H2,1-5H3,(H,35,38)(H,40,41)/t27-,28+/m1/s1
InChIKeyWUTYMONNQZVOCQ-IZLXSDGUSA-N
XLogP4.11
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 139392291) is (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CN(CCc3ccccc3)C(=O)[C@H]3C(=O)N[C@@H]3C(=O)O)cc(C)n2)cc1.
What is the InChIKey of (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is WUTYMONNQZVOCQ-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-21-17-24(18-26(34-21)37(32(42)44-33(2,3)4)20-23-11-13-25(43-5)14-12-23)19-36(16-15-22-9-7-6-8-10-22)30(39)27-28(31(40)41)35-29(27)38/h6-14,17-18,27-28H,15-16,19-20H2,1-5H3,(H,35,38)(H,40,41)/t27-,28+/m1/s1.
What are the key properties of (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 602.69 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 139392291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).