[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H42ClN5O8 — CID 122698079

About [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 122698079) has the molecular formula C39H42ClN5O8 and a molecular weight of 744.25 g/mol. Its IUPAC name is [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 122698079
• Molecular Formula: C39H42ClN5O8
• Molecular Weight: 744.25 g/mol
• Exact Mass: 743.27
• IUPAC Name: [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1cc(O)cc2c1OCC(=O)N2
• InChI: InChI=1S/C39H42ClN5O8/c1-51-35-20-32(30(40)17-25(35)21-41-22-34(47)29-18-26(46)19-33-38(29)52-23-37(49)43-33)42-36(48)13-16-45-14-11-27(12-15-45)53-39(50)44-31-10-6-5-9-28(31)24-7-3-2-4-8-24/h2-10,17-20,27,34,41,46-47H,11-16,21-23H2,1H3,(H,42,48)(H,43,49)(H,44,50)/t34-/m0/s1
• InChIKey: RLHPXDDKKGLBLP-UMSFTDKQSA-N
• XLogP: 5.92
• TPSA: 170.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.25
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 122698079) is [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.

What is the InChIKey of [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is RLHPXDDKKGLBLP-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H42ClN5O8/c1-51-35-20-32(30(40)17-25(35)21-41-22-34(47)29-18-26(46)19-33-38(29)52-23-37(49)43-33)42-36(48)13-16-45-14-11-27(12-15-45)53-39(50)44-31-10-6-5-9-28(31)24-7-3-2-4-8-24/h2-10,17-20,27,34,41,46-47H,11-16,21-23H2,1H3,(H,42,48)(H,43,49)(H,44,50)/t34-/m0/s1.

What are the key properties of [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 744.25 g/mol, XLogP of 5.92, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 122698079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).