(3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C38H47ClN4O12 — CID 87685025

About (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

(3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 87685025) has the molecular formula C38H47ClN4O12 and a molecular weight of 787.26 g/mol. Its IUPAC name is (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 87685025
• Molecular Formula: C38H47ClN4O12
• Molecular Weight: 787.26 g/mol
• Exact Mass: 786.29
• IUPAC Name: (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: CCN(O[N+](=O)[O-])C(=O)CO[C@@H]1CN(C(=O)O)C[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(OCCCOc2ccccc2Cl)cc1
• InChI: InChI=1S/C38H47ClN4O12/c1-3-42(55-43(47)48)36(44)26-54-35-24-41(38(45)46)23-34(53-25-27-10-15-33-31(22-27)40(17-21-52-33)16-6-18-49-2)37(35)28-11-13-29(14-12-28)50-19-7-20-51-32-9-5-4-8-30(32)39/h4-5,8-15,22,34-35,37H,3,6-7,16-21,23-26H2,1-2H3,(H,45,46)/t34-,35+,37+/m0/s1
• InChIKey: KYDRVNCSBGLZEF-UQDPWRLZSA-N
• XLogP: 5.44
• TPSA: 171.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.26
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 87685025) is (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is CCN(O[N+](=O)[O-])C(=O)CO[C@@H]1CN(C(=O)O)C[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(OCCCOc2ccccc2Cl)cc1.

What is the InChIKey of (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is KYDRVNCSBGLZEF-UQDPWRLZSA-N. The full InChI is InChI=1S/C38H47ClN4O12/c1-3-42(55-43(47)48)36(44)26-54-35-24-41(38(45)46)23-34(53-25-27-10-15-33-31(22-27)40(17-21-52-33)16-6-18-49-2)37(35)28-11-13-29(14-12-28)50-19-7-20-51-32-9-5-4-8-30(32)39/h4-5,8-15,22,34-35,37H,3,6-7,16-21,23-26H2,1-2H3,(H,45,46)/t34-,35+,37+/m0/s1.

What are the key properties of (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

(3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 787.26 g/mol, XLogP of 5.44, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[2-[ethyl(nitrooxy)amino]-2-oxoethoxy]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 87685025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).