(3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid

C29H38N4O10 — CID 68851414

About (3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid

(3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 68851414) has the molecular formula C29H38N4O10 and a molecular weight of 602.64 g/mol. Its IUPAC name is (3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid
• PubChem CID: 68851414
• Molecular Formula: C29H38N4O10
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.26
• IUPAC Name: (3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](CNC(=O)CO[N+](=O)[O-])[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C29H38N4O10/c1-39-12-3-10-31-11-13-41-25-9-4-20(14-24(25)31)18-42-26-17-32(29(35)36)16-22(15-30-27(34)19-43-33(37)38)28(26)21-5-7-23(40-2)8-6-21/h4-9,14,22,26,28H,3,10-13,15-19H2,1-2H3,(H,30,34)(H,35,36)/t22-,26+,28+/m1/s1
• InChIKey: CQUGWRRSWJFAPC-ZEZZXZOMSA-N
• XLogP: 2.53
• TPSA: 162.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid (CID 68851414) is (3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid.

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

The canonical SMILES for (3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](CNC(=O)CO[N+](=O)[O-])[C@@H]3c3ccc(OC)cc3)cc21.

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

The InChIKey is CQUGWRRSWJFAPC-ZEZZXZOMSA-N. The full InChI is InChI=1S/C29H38N4O10/c1-39-12-3-10-31-11-13-41-25-9-4-20(14-24(25)31)18-42-26-17-32(29(35)36)16-22(15-30-27(34)19-43-33(37)38)28(26)21-5-7-23(40-2)8-6-21/h4-9,14,22,26,28H,3,10-13,15-19H2,1-2H3,(H,30,34)(H,35,36)/t22-,26+,28+/m1/s1.

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

(3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 602.64 g/mol, XLogP of 2.53, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2-nitrooxyacetyl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68851414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).