methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate

C32H39N3O6 — CID 139721321

About methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate

methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate (PubChem CID 139721321) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate
• PubChem CID: 139721321
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(N(C)Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)cc1O
• InChI: InChI=1S/C32H39N3O6/c1-32(2,3)41-31(39)33-18-17-22-11-13-24(14-12-22)21-35(4)25-15-16-26(28(36)20-25)29(37)34-27(30(38)40-5)19-23-9-7-6-8-10-23/h6-16,20,27,36H,17-19,21H2,1-5H3,(H,33,39)(H,34,37)
• InChIKey: PAMXNDLZUHHRIK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate (CID 139721321) is methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(N(C)Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)cc1O.

What is the InChIKey of methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate?

The InChIKey is PAMXNDLZUHHRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-32(2,3)41-31(39)33-18-17-22-11-13-24(14-12-22)21-35(4)25-15-16-26(28(36)20-25)29(37)34-27(30(38)40-5)19-23-9-7-6-8-10-23/h6-16,20,27,36H,17-19,21H2,1-5H3,(H,33,39)(H,34,37).

What are the key properties of methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate?

methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 561.68 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 139721321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).