[5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid

C37H36N4O7 — CID 90239614

About [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid

[5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid (PubChem CID 90239614) has the molecular formula C37H36N4O7 and a molecular weight of 648.72 g/mol. Its IUPAC name is [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 90239614
• Molecular Formula: C37H36N4O7
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.26
• IUPAC Name: [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid
• SMILES: O=C(O)Nc1cc(CCCCn2c(=O)oc3cc(CCNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1
• InChI: InChI=1S/C37H36N4O7/c42-31-15-12-27(28-13-16-34(44)40-35(28)31)32(43)22-38-18-17-24-10-14-30-33(21-24)48-37(47)41(30)19-5-4-6-23-9-11-26(25-7-2-1-3-8-25)29(20-23)39-36(45)46/h1-3,7-16,20-21,32,38-39,42-43H,4-6,17-19,22H2,(H,40,44)(H,45,46)/t32-/m1/s1
• InChIKey: SSBYVKZQNFFHRD-JGCGQSQUSA-N
• XLogP: 5.79
• TPSA: 169.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid (CID 90239614) is [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid is O=C(O)Nc1cc(CCCCn2c(=O)oc3cc(CCNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1.

What is the InChIKey of [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid?

The InChIKey is SSBYVKZQNFFHRD-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H36N4O7/c42-31-15-12-27(28-13-16-34(44)40-35(28)31)32(43)22-38-18-17-24-10-14-30-33(21-24)48-37(47)41(30)19-5-4-6-23-9-11-26(25-7-2-1-3-8-25)29(20-23)39-36(45)46/h1-3,7-16,20-21,32,38-39,42-43H,4-6,17-19,22H2,(H,40,44)(H,45,46)/t32-/m1/s1.

What are the key properties of [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid?

[5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid has a molecular weight of 648.72 g/mol, XLogP of 5.79, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[6-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90239614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).