[(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C38H40N4O7 — CID 90204413

About [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

[(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90204413) has the molecular formula C38H40N4O7 and a molecular weight of 664.76 g/mol. Its IUPAC name is [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90204413
• Molecular Formula: C38H40N4O7
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.29
• IUPAC Name: [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: CN(CCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc([C@@H](NC(=O)O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C38H40N4O7/c1-42(21-6-5-20-39-23-33(44)30-16-18-32(43)36-31(30)17-19-34(45)40-36)37(46)27-14-12-25(13-15-27)24-49-29-11-7-10-28(22-29)35(41-38(47)48)26-8-3-2-4-9-26/h2-4,7-19,22,33,35,39,41,43-44H,5-6,20-21,23-24H2,1H3,(H,40,45)(H,47,48)/t33?,35-/m0/s1
• InChIKey: PTEIUBNWZOVAHM-XZEQTHJSSA-N
• XLogP: 5.35
• TPSA: 164.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90204413) is [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is CN(CCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc([C@@H](NC(=O)O)c3ccccc3)c2)cc1.

What is the InChIKey of [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is PTEIUBNWZOVAHM-XZEQTHJSSA-N. The full InChI is InChI=1S/C38H40N4O7/c1-42(21-6-5-20-39-23-33(44)30-16-18-32(43)36-31(30)17-19-34(45)40-36)37(46)27-14-12-25(13-15-27)24-49-29-11-7-10-28(22-29)35(41-38(47)48)26-8-3-2-4-9-26/h2-4,7-19,22,33,35,39,41,43-44H,5-6,20-21,23-24H2,1H3,(H,40,45)(H,47,48)/t33?,35-/m0/s1.

What are the key properties of [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

[(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 664.76 g/mol, XLogP of 5.35, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[3-[[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90204413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).