4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid

C60H95N3O19S5 — CID 160751310

About 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid

4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid (PubChem CID 160751310) has the molecular formula C60H95N3O19S5 and a molecular weight of 1322.76 g/mol. Its IUPAC name is 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid
• PubChem CID: 160751310
• Molecular Formula: C60H95N3O19S5
• Molecular Weight: 1322.76 g/mol
• Exact Mass: 1321.52
• IUPAC Name: 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid
• SMILES: CC(=O)[C@H](CSSC[C@H](C)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)CC(=O)[C@@H](C)CSSC[C@H](C)C(=O)S
• InChI: InChI=1S/C60H95N3O19S5/c1-42(39-85-87-41-48(45(4)64)35-53(67)43(2)38-84-86-40-44(3)60(77)83)52(66)34-47(58(73)74)16-12-13-25-61-55(69)36-81-33-31-79-29-26-62-56(70)37-80-32-30-78-27-15-17-49(65)21-24-51(59(75)76)63-54(68)18-11-9-7-5-6-8-10-14-28-82-50-22-19-46(20-23-50)57(71)72/h19-20,22-23,42-44,47-48,51H,5-18,21,24-41H2,1-4H3,(H,61,69)(H,62,70)(H,63,68)(H,71,72)(H,73,74)(H,75,76)(H,77,83)/t42-,43-,44-,47+,48-,51-/m0/s1
• InChIKey: AFVVRLKKHSIIPH-HKFHHPLOSA-N
• XLogP: 8.39
• TPSA: 330.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 59
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1322.76
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid?

The IUPAC name of 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid (CID 160751310) is 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid.

What is the SMILES notation for 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid?

The canonical SMILES for 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid is CC(=O)[C@H](CSSC[C@H](C)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)CC(=O)[C@@H](C)CSSC[C@H](C)C(=O)S.

What is the InChIKey of 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid?

The InChIKey is AFVVRLKKHSIIPH-HKFHHPLOSA-N. The full InChI is InChI=1S/C60H95N3O19S5/c1-42(39-85-87-41-48(45(4)64)35-53(67)43(2)38-84-86-40-44(3)60(77)83)52(66)34-47(58(73)74)16-12-13-25-61-55(69)36-81-33-31-79-29-26-62-56(70)37-80-32-30-78-27-15-17-49(65)21-24-51(59(75)76)63-54(68)18-11-9-7-5-6-8-10-14-28-82-50-22-19-46(20-23-50)57(71)72/h19-20,22-23,42-44,47-48,51H,5-18,21,24-41H2,1-4H3,(H,61,69)(H,62,70)(H,63,68)(H,71,72)(H,73,74)(H,75,76)(H,77,83)/t42-,43-,44-,47+,48-,51-/m0/s1.

What are the key properties of 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid?

4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid has a molecular weight of 1322.76 g/mol, XLogP of 8.39, 59 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid is sourced from PubChem (CID 160751310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).