methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate

C28H26ClN7O7 — CID 164916615

About methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate

methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate (PubChem CID 164916615) has the molecular formula C28H26ClN7O7 and a molecular weight of 608.01 g/mol. Its IUPAC name is methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate
• PubChem CID: 164916615
• Molecular Formula: C28H26ClN7O7
• Molecular Weight: 608.01 g/mol
• Exact Mass: 607.16
• IUPAC Name: methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate
• SMILES: COC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(C(=O)Nc2cc(OC)ccn2)c(Cl)c1)C(=O)c1c([N+](=O)[O-])cnn1C
• InChI: InChI=1S/C28H26ClN7O7/c1-34-25(23(15-32-34)36(40)41)27(38)35(22(28(39)43-3)13-18-6-4-5-10-30-18)16-17-7-8-20(21(29)12-17)26(37)33-24-14-19(42-2)9-11-31-24/h4-12,14-15,22H,13,16H2,1-3H3,(H,31,33,37)/t22-/m1/s1
• InChIKey: ZLGQKZUSQCKYKB-JOCHJYFZSA-N
• XLogP: 3.46
• TPSA: 171.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate?

The IUPAC name of methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate (CID 164916615) is methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate.

What is the SMILES notation for methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate?

The canonical SMILES for methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate is COC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(C(=O)Nc2cc(OC)ccn2)c(Cl)c1)C(=O)c1c([N+](=O)[O-])cnn1C.

What is the InChIKey of methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate?

The InChIKey is ZLGQKZUSQCKYKB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26ClN7O7/c1-34-25(23(15-32-34)36(40)41)27(38)35(22(28(39)43-3)13-18-6-4-5-10-30-18)16-17-7-8-20(21(29)12-17)26(37)33-24-14-19(42-2)9-11-31-24/h4-12,14-15,22H,13,16H2,1-3H3,(H,31,33,37)/t22-/m1/s1.

What are the key properties of methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate?

methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate has a molecular weight of 608.01 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl-(1-methyl-4-nitropyrazole-5-carbonyl)amino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 164916615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).