2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate

C46H57ClF2N4O11 — CID 143538205

About 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate

2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 143538205) has the molecular formula C46H57ClF2N4O11 and a molecular weight of 915.43 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate
• PubChem CID: 143538205
• Molecular Formula: C46H57ClF2N4O11
• Molecular Weight: 915.43 g/mol
• Exact Mass: 914.37
• IUPAC Name: 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate
• SMILES: COCCNC(=O)C1CC2N(C(=O)OCCOCCO[N+](=O)[O-])C(C(C)C(=O)N(Cc3ccc(OC)c(C)c3)C3CC3)C2(Cc2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C1
• InChI: InChI=1S/C46H57ClF2N4O11/c1-29-24-33(11-16-38(29)60-4)28-51(35-12-13-35)44(55)30(2)42-46(26-32-9-7-31(8-10-32)6-5-18-62-41-37(49)15-14-36(48)40(41)47)27-34(43(54)50-17-19-59-3)25-39(46)52(42)45(56)63-22-20-61-21-23-64-53(57)58/h7-11,14-16,24,30,34-35,39,42H,5-6,12-13,17-23,25-28H2,1-4H3,(H,50,54)
• InChIKey: MDZBFPUNPPGAHB-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 168.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.43
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate?

The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate (CID 143538205) is 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate.

What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate?

The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate is COCCNC(=O)C1CC2N(C(=O)OCCOCCO[N+](=O)[O-])C(C(C)C(=O)N(Cc3ccc(OC)c(C)c3)C3CC3)C2(Cc2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C1.

What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate?

The InChIKey is MDZBFPUNPPGAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57ClF2N4O11/c1-29-24-33(11-16-38(29)60-4)28-51(35-12-13-35)44(55)30(2)42-46(26-32-9-7-31(8-10-32)6-5-18-62-41-37(49)15-14-36(48)40(41)47)27-34(43(54)50-17-19-59-3)25-39(46)52(42)45(56)63-22-20-61-21-23-64-53(57)58/h7-11,14-16,24,30,34-35,39,42H,5-6,12-13,17-23,25-28H2,1-4H3,(H,50,54).

What are the key properties of 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate?

2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 915.43 g/mol, XLogP of 6.89, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethoxy)ethyl 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-(2-methoxyethylcarbamoyl)-6-azabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 143538205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).