[(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

C32H44N2O11 — CID 46782858

About [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

[(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 46782858) has the molecular formula C32H44N2O11 and a molecular weight of 632.71 g/mol. Its IUPAC name is [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
• PubChem CID: 46782858
• Molecular Formula: C32H44N2O11
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.29
• IUPAC Name: [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
• SMILES: C=CCOC(=O)C1O[C@@H](OC(=O)C2C[C@@H]3CCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)OCC)[C@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C32H44N2O11/c1-4-16-43-31(41)27-25(36)24(35)26(37)32(44-27)45-30(40)23-17-20-12-9-13-22(20)34(23)28(38)18(3)33-21(29(39)42-5-2)15-14-19-10-7-6-8-11-19/h4,6-8,10-11,18,20-27,32-33,35-37H,1,5,9,12-17H2,2-3H3/t18-,20-,21-,22-,23?,24?,25+,26+,27?,32-/m0/s1
• InChIKey: JQZQIRYTAQBSMD-MASGXPIYSA-N
• XLogP: 0.38
• TPSA: 181.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?

The IUPAC name of [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (CID 46782858) is [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

What is the SMILES notation for [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?

The canonical SMILES for [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is C=CCOC(=O)C1O[C@@H](OC(=O)C2C[C@@H]3CCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)OCC)[C@H](O)C(O)[C@H]1O.

What is the InChIKey of [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?

The InChIKey is JQZQIRYTAQBSMD-MASGXPIYSA-N. The full InChI is InChI=1S/C32H44N2O11/c1-4-16-43-31(41)27-25(36)24(35)26(37)32(44-27)45-30(40)23-17-20-12-9-13-22(20)34(23)28(38)18(3)33-21(29(39)42-5-2)15-14-19-10-7-6-8-11-19/h4,6-8,10-11,18,20-27,32-33,35-37H,1,5,9,12-17H2,2-3H3/t18-,20-,21-,22-,23?,24?,25+,26+,27?,32-/m0/s1.

What are the key properties of [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?

[(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 632.71 g/mol, XLogP of 0.38, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl] (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 46782858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).