(2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C38H54ClN3O10 — CID 68849022

About (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

(2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 68849022) has the molecular formula C38H54ClN3O10 and a molecular weight of 748.31 g/mol. Its IUPAC name is (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 68849022
• Molecular Formula: C38H54ClN3O10
• Molecular Weight: 748.31 g/mol
• Exact Mass: 747.35
• IUPAC Name: (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)[C@@H](CC(C)(C)C(=O)N(C)C(=O)OC(C)Cl)C[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C38H54ClN3O10/c1-26(39)52-37(46)40(4)35(43)38(2,3)22-30-21-31(29-11-8-27(9-12-29)24-49-19-18-48-6)34(23-42(30)36(44)45)51-25-28-10-13-33-32(20-28)41(15-17-50-33)14-7-16-47-5/h8-13,20,26,30-31,34H,7,14-19,21-25H2,1-6H3,(H,44,45)/t26?,30-,31-,34+/m1/s1
• InChIKey: MEQPURHTTHZPDN-SWOGSFMTSA-N
• XLogP: 6.10
• TPSA: 136.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.31
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 68849022) is (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)[C@@H](CC(C)(C)C(=O)N(C)C(=O)OC(C)Cl)C[C@@H]3c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is MEQPURHTTHZPDN-SWOGSFMTSA-N. The full InChI is InChI=1S/C38H54ClN3O10/c1-26(39)52-37(46)40(4)35(43)38(2,3)22-30-21-31(29-11-8-27(9-12-29)24-49-19-18-48-6)34(23-42(30)36(44)45)51-25-28-10-13-33-32(20-28)41(15-17-50-33)14-7-16-47-5/h8-13,20,26,30-31,34H,7,14-19,21-25H2,1-6H3,(H,44,45)/t26?,30-,31-,34+/m1/s1.

What are the key properties of (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

(2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 748.31 g/mol, XLogP of 6.10, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-2-[3-[1-chloroethoxycarbonyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68849022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).