methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H47N5O8 — CID 10145919

About methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10145919) has the molecular formula C32H47N5O8 and a molecular weight of 629.76 g/mol. Its IUPAC name is methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 10145919
• Molecular Formula: C32H47N5O8
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.34
• IUPAC Name: methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC(c1ccccc1)C(O)CCN(Cc1ccc(OC)cc1)NC(=O)C(NC(=O)OC)C(C)C)C(C)C
• InChI: InChI=1S/C32H47N5O8/c1-20(2)26(34-31(41)44-6)29(39)33-28(23-11-9-8-10-12-23)25(38)17-18-37(19-22-13-15-24(43-5)16-14-22)36-30(40)27(21(3)4)35-32(42)45-7/h8-16,20-21,25-28,38H,17-19H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)
• InChIKey: PPXQNFVYWGYHDZ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 167.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10145919) is methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(c1ccccc1)C(O)CCN(Cc1ccc(OC)cc1)NC(=O)C(NC(=O)OC)C(C)C)C(C)C.

What is the InChIKey of methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PPXQNFVYWGYHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O8/c1-20(2)26(34-31(41)44-6)29(39)33-28(23-11-9-8-10-12-23)25(38)17-18-37(19-22-13-15-24(43-5)16-14-22)36-30(40)27(21(3)4)35-32(42)45-7/h8-16,20-21,25-28,38H,17-19H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40).

What are the key properties of methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 629.76 g/mol, XLogP of 2.90, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10145919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).