4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid

C69H76N6O15S2 — CID 131977448

About 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid

4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid (PubChem CID 131977448) has the molecular formula C69H76N6O15S2 and a molecular weight of 1293.53 g/mol. Its IUPAC name is 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid
• PubChem CID: 131977448
• Molecular Formula: C69H76N6O15S2
• Molecular Weight: 1293.53 g/mol
• Exact Mass: 1292.48
• IUPAC Name: 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid
• SMILES: C=C1C[C@@H](C2OCCN2C(=O)OCC2c3ccccc3-c3ccccc32)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OCC(C)(C)SSCCC(=O)NCCNC(=O)OCC4c5ccccc5-c5ccccc54)c(C(=O)O)cc3OC)cc2N)C1
• InChI: InChI=1S/C69H76N6O15S2/c1-42-33-57(64-74(28-31-87-64)68(82)89-40-54-49-23-13-9-19-45(49)46-20-10-14-24-50(46)54)75(38-42)63(77)51-34-58(83-4)60(36-55(51)70)85-29-15-6-16-30-86-61-37-56(52(65(78)79)35-59(61)84-5)73-67(81)90-41-69(2,3)92-91-32-25-62(76)71-26-27-72-66(80)88-39-53-47-21-11-7-17-43(47)44-18-8-12-22-48(44)53/h7-14,17-24,34-37,53-54,57,64H,1,6,15-16,25-33,38-41,70H2,2-5H3,(H,71,76)(H,72,80)(H,73,81)(H,78,79)/t57-,64?/m0/s1
• InChIKey: JRJXEFSYUXBGMY-MUYXJVJISA-N
• XLogP: 11.74
• TPSA: 265.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.53
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid?

The IUPAC name of 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid (CID 131977448) is 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid.

What is the SMILES notation for 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid?

The canonical SMILES for 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid is C=C1C[C@@H](C2OCCN2C(=O)OCC2c3ccccc3-c3ccccc32)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OCC(C)(C)SSCCC(=O)NCCNC(=O)OCC4c5ccccc5-c5ccccc54)c(C(=O)O)cc3OC)cc2N)C1.

What is the InChIKey of 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid?

The InChIKey is JRJXEFSYUXBGMY-MUYXJVJISA-N. The full InChI is InChI=1S/C69H76N6O15S2/c1-42-33-57(64-74(28-31-87-64)68(82)89-40-54-49-23-13-9-19-45(49)46-20-10-14-24-50(46)54)75(38-42)63(77)51-34-58(83-4)60(36-55(51)70)85-29-15-6-16-30-86-61-37-56(52(65(78)79)35-59(61)84-5)73-67(81)90-41-69(2,3)92-91-32-25-62(76)71-26-27-72-66(80)88-39-53-47-21-11-7-17-43(47)44-18-8-12-22-48(44)53/h7-14,17-24,34-37,53-54,57,64H,1,6,15-16,25-33,38-41,70H2,2-5H3,(H,71,76)(H,72,80)(H,73,81)(H,78,79)/t57-,64?/m0/s1.

What are the key properties of 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid?

4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid has a molecular weight of 1293.53 g/mol, XLogP of 11.74, 28 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[[2-[[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropoxy]carbonylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 131977448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).