(3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C37H37Cl2N5O8 — CID 166692528

About (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 166692528) has the molecular formula C37H37Cl2N5O8 and a molecular weight of 750.64 g/mol. Its IUPAC name is (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 166692528
• Molecular Formula: C37H37Cl2N5O8
• Molecular Weight: 750.64 g/mol
• Exact Mass: 749.20
• IUPAC Name: (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COC(=O)C[C@@H](O)CNCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CNC[C@@H](O)CC(=O)O)c(OC)n5)c4Cl)c3Cl)ccn2c1=O
• InChI: InChI=1S/C37H37Cl2N5O8/c1-51-33(49)15-25(46)20-41-17-23-18-42-31-13-21(11-12-44(31)37(23)50)26-5-3-6-27(34(26)38)28-7-4-8-29(35(28)39)30-10-9-22(36(43-30)52-2)16-40-19-24(45)14-32(47)48/h3-13,18,24-25,40-41,45-46H,14-17,19-20H2,1-2H3,(H,47,48)/t24-,25+/m0/s1
• InChIKey: LDBFRXLTPSKBSA-LOSJGSFVSA-N
• XLogP: 4.34
• TPSA: 184.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 166692528) is (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COC(=O)C[C@@H](O)CNCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CNC[C@@H](O)CC(=O)O)c(OC)n5)c4Cl)c3Cl)ccn2c1=O.

What is the InChIKey of (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is LDBFRXLTPSKBSA-LOSJGSFVSA-N. The full InChI is InChI=1S/C37H37Cl2N5O8/c1-51-33(49)15-25(46)20-41-17-23-18-42-31-13-21(11-12-44(31)37(23)50)26-5-3-6-27(34(26)38)28-7-4-8-29(35(28)39)30-10-9-22(36(43-30)52-2)16-40-19-24(45)14-32(47)48/h3-13,18,24-25,40-41,45-46H,14-17,19-20H2,1-2H3,(H,47,48)/t24-,25+/m0/s1.

What are the key properties of (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 750.64 g/mol, XLogP of 4.34, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 166692528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).