[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate

C43H47N3O16 — CID 118191071

About [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate

[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate (PubChem CID 118191071) has the molecular formula C43H47N3O16 and a molecular weight of 861.85 g/mol. Its IUPAC name is [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 118191071
• Molecular Formula: C43H47N3O16
• Molecular Weight: 861.85 g/mol
• Exact Mass: 861.30
• IUPAC Name: [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N3CCCC3O)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C43H47N3O16/c1-23(47)58-36-37(59-24(2)48)39(60-25(3)49)41(62-38(36)40(52)55-4)61-33-16-15-26(21-57-43(54)46-19-9-14-35(46)51)20-32(33)45-34(50)17-18-44-42(53)56-22-31-29-12-7-5-10-27(29)28-11-6-8-13-30(28)31/h5-8,10-13,15-16,20,31,35-39,41,51H,9,14,17-19,21-22H2,1-4H3,(H,44,53)(H,45,50)/t35?,36-,37-,38-,39+,41+/m0/s1
• InChIKey: LGEGVSNVPCSHOH-SKYXNRQBSA-N
• XLogP: 3.68
• TPSA: 240.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.85
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate (CID 118191071) is [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N3CCCC3O)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate?

The InChIKey is LGEGVSNVPCSHOH-SKYXNRQBSA-N. The full InChI is InChI=1S/C43H47N3O16/c1-23(47)58-36-37(59-24(2)48)39(60-25(3)49)41(62-38(36)40(52)55-4)61-33-16-15-26(21-57-43(54)46-19-9-14-35(46)51)20-32(33)45-34(50)17-18-44-42(53)56-22-31-29-12-7-5-10-27(29)28-11-6-8-13-30(28)31/h5-8,10-13,15-16,20,31,35-39,41,51H,9,14,17-19,21-22H2,1-4H3,(H,44,53)(H,45,50)/t35?,36-,37-,38-,39+,41+/m0/s1.

What are the key properties of [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate?

[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate has a molecular weight of 861.85 g/mol, XLogP of 3.68, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118191071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).