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

C29H24Cl2N8O5 — CID 164916584

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

methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate (PubChem CID 164916584) has the molecular formula C29H24Cl2N8O5 and a molecular weight of 635.47 g/mol. Its IUPAC name is methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate
• PubChem CID: 164916584
• Molecular Formula: C29H24Cl2N8O5
• Molecular Weight: 635.47 g/mol
• Exact Mass: 634.12
• IUPAC Name: methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate
• SMILES: COC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(C(=O)Nc2cc(OC)ccn2)c(Cl)c1)C(=O)c1ncc(Cl)cc1N=[N+]=[N-]
• InChI: InChI=1S/C29H24Cl2N8O5/c1-43-20-8-10-34-25(14-20)36-27(40)21-7-6-17(11-22(21)31)16-39(24(29(42)44-2)13-19-5-3-4-9-33-19)28(41)26-23(37-38-32)12-18(30)15-35-26/h3-12,14-15,24H,13,16H2,1-2H3,(H,34,36,40)/t24-/m1/s1
• InChIKey: UYVZKMMUIXZMCH-XMMPIXPASA-N
• XLogP: 5.81
• TPSA: 172.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.47
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate (CID 164916584) is methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate.

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

The canonical SMILES for methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate is COC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(C(=O)Nc2cc(OC)ccn2)c(Cl)c1)C(=O)c1ncc(Cl)cc1N=[N+]=[N-].

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

The InChIKey is UYVZKMMUIXZMCH-XMMPIXPASA-N. The full InChI is InChI=1S/C29H24Cl2N8O5/c1-43-20-8-10-34-25(14-20)36-27(40)21-7-6-17(11-22(21)31)16-39(24(29(42)44-2)13-19-5-3-4-9-33-19)28(41)26-23(37-38-32)12-18(30)15-35-26/h3-12,14-15,24H,13,16H2,1-2H3,(H,34,36,40)/t24-/m1/s1.

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

methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate has a molecular weight of 635.47 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 164916584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).