[4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C33H32Cl2N6O5 — CID 174187802

About [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 174187802) has the molecular formula C33H32Cl2N6O5 and a molecular weight of 663.56 g/mol. Its IUPAC name is [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 174187802
• Molecular Formula: C33H32Cl2N6O5
• Molecular Weight: 663.56 g/mol
• Exact Mass: 662.18
• IUPAC Name: [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: CNCc1ccc(C(=O)Nc2cccc(-c3ccnc(-c4ccc(CN(CC5CCC(=O)N5)C(=O)O)c(OC)c4)c3Cl)c2Cl)nc1
• InChI: InChI=1S/C33H32Cl2N6O5/c1-36-15-19-6-10-26(38-16-19)32(43)40-25-5-3-4-23(29(25)34)24-12-13-37-31(30(24)35)20-7-8-21(27(14-20)46-2)17-41(33(44)45)18-22-9-11-28(42)39-22/h3-8,10,12-14,16,22,36H,9,11,15,17-18H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)
• InChIKey: XDSMMFSIDSQMML-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 145.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The IUPAC name of [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 174187802) is [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

What is the SMILES notation for [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The canonical SMILES for [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is CNCc1ccc(C(=O)Nc2cccc(-c3ccnc(-c4ccc(CN(CC5CCC(=O)N5)C(=O)O)c(OC)c4)c3Cl)c2Cl)nc1.

What is the InChIKey of [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The InChIKey is XDSMMFSIDSQMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N6O5/c1-36-15-19-6-10-26(38-16-19)32(43)40-25-5-3-4-23(29(25)34)24-12-13-37-31(30(24)35)20-7-8-21(27(14-20)46-2)17-41(33(44)45)18-22-9-11-28(42)39-22/h3-8,10,12-14,16,22,36H,9,11,15,17-18H2,1-2H3,(H,39,42)(H,40,43)(H,44,45).

What are the key properties of [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

[4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 663.56 g/mol, XLogP of 5.86, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-[2-chloro-3-[[5-(methylaminomethyl)pyridine-2-carbonyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 174187802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).