methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate

C48H60N6O14 — CID 157035502

About methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate

methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate (PubChem CID 157035502) has the molecular formula C48H60N6O14 and a molecular weight of 945.04 g/mol. Its IUPAC name is methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate
• PubChem CID: 157035502
• Molecular Formula: C48H60N6O14
• Molecular Weight: 945.04 g/mol
• Exact Mass: 944.42
• IUPAC Name: methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate
• SMILES: COC(=O)[C@@]1(OCCCNCc2ccccc2)CC(OC(C)=O)=C2C(O1)[C@](OC(C)=O)([C@@H](CNC(=O)c1cc(C)c(OC(C)=O)c(C)c1)OC(C)=O)CN2C(=O)Cn1cc(C2CCCCC2)nn1
• InChI: InChI=1S/C48H60N6O14/c1-29-21-37(22-30(2)43(29)66-33(5)57)45(60)50-25-40(65-32(4)56)47(67-34(6)58)28-54(41(59)27-53-26-38(51-52-53)36-17-12-9-13-18-36)42-39(64-31(3)55)23-48(46(61)62-7,68-44(42)47)63-20-14-19-49-24-35-15-10-8-11-16-35/h8,10-11,15-16,21-22,26,36,40,44,49H,9,12-14,17-20,23-25,27-28H2,1-7H3,(H,50,60)/t40-,44?,47-,48-/m1/s1
• InChIKey: XOKOYEQDPCWVGR-SIXWGKHFSA-N
• XLogP: 4.00
• TPSA: 242.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.04
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate?

The IUPAC name of methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate (CID 157035502) is methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate.

What is the SMILES notation for methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate?

The canonical SMILES for methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate is COC(=O)[C@@]1(OCCCNCc2ccccc2)CC(OC(C)=O)=C2C(O1)[C@](OC(C)=O)([C@@H](CNC(=O)c1cc(C)c(OC(C)=O)c(C)c1)OC(C)=O)CN2C(=O)Cn1cc(C2CCCCC2)nn1.

What is the InChIKey of methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate?

The InChIKey is XOKOYEQDPCWVGR-SIXWGKHFSA-N. The full InChI is InChI=1S/C48H60N6O14/c1-29-21-37(22-30(2)43(29)66-33(5)57)45(60)50-25-40(65-32(4)56)47(67-34(6)58)28-54(41(59)27-53-26-38(51-52-53)36-17-12-9-13-18-36)42-39(64-31(3)55)23-48(46(61)62-7,68-44(42)47)63-20-14-19-49-24-35-15-10-8-11-16-35/h8,10-11,15-16,21-22,26,36,40,44,49H,9,12-14,17-20,23-25,27-28H2,1-7H3,(H,50,60)/t40-,44?,47-,48-/m1/s1.

What are the key properties of methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate?

methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate has a molecular weight of 945.04 g/mol, XLogP of 4.00, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 157035502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).