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

C59H94N3O19PS5 — CID 159408486

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

4-[11-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid (PubChem CID 159408486) has the molecular formula C59H94N3O19PS5 and a molecular weight of 1341.72 g/mol. Its IUPAC name is 4-[11-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[11-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid
• PubChem CID: 159408486
• Molecular Formula: C59H94N3O19PS5
• Molecular Weight: 1341.72 g/mol
• Exact Mass: 1340.49
• IUPAC Name: 4-[11-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid
• SMILES: [2H]PC(=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/C59H94N3O19PS5/c1-41(38-85-87-40-46(58(75)82)34-51(65)42(2)37-84-86-39-43(3)59(76)83)50(64)33-45(56(71)72)15-11-12-24-60-53(67)35-80-32-30-78-28-25-61-54(68)36-79-31-29-77-26-14-16-47(63)20-23-49(57(73)74)62-52(66)17-10-8-6-4-5-7-9-13-27-81-48-21-18-44(19-22-48)55(69)70/h18-19,21-22,41-43,45-46,49H,4-17,20,23-40,82H2,1-3H3,(H,60,67)(H,61,68)(H,62,66)(H,69,70)(H,71,72)(H,73,74)(H,76,83)/t41-,42-,43-,45+,46-,49-/m0/s1/i82D/t41-,42-,43-,45+,46-,49-,82?
• InChIKey: PHRQWDPTOPOPBA-XTHHWBPPSA-N
• XLogP: 8.21
• TPSA: 330.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 60
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1341.72
LogP ≤ 5	8.21
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': 'phosphor', '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)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid?

The IUPAC name of 4-[11-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid (CID 159408486) is 4-[11-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid.

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

The canonical SMILES for 4-[11-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid is [2H]PC(=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)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid?

The InChIKey is PHRQWDPTOPOPBA-XTHHWBPPSA-N. The full InChI is InChI=1S/C59H94N3O19PS5/c1-41(38-85-87-40-46(58(75)82)34-51(65)42(2)37-84-86-39-43(3)59(76)83)50(64)33-45(56(71)72)15-11-12-24-60-53(67)35-80-32-30-78-28-25-61-54(68)36-79-31-29-77-26-14-16-47(63)20-23-49(57(73)74)62-52(66)17-10-8-6-4-5-7-9-13-27-81-48-21-18-44(19-22-48)55(69)70/h18-19,21-22,41-43,45-46,49H,4-17,20,23-40,82H2,1-3H3,(H,60,67)(H,61,68)(H,62,66)(H,69,70)(H,71,72)(H,73,74)(H,76,83)/t41-,42-,43-,45+,46-,49-/m0/s1/i82D/t41-,42-,43-,45+,46-,49-,82?.

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

4-[11-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid has a molecular weight of 1341.72 g/mol, XLogP of 8.21, 60 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-carboxy-9-[[(2R,5R)-2-deuteriophosphanylcarbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-11-oxoundecoxy]benzoic acid is sourced from PubChem (CID 159408486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).