(2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

C91H144N13O29PS4 — CID 58667494

About (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

(2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 58667494) has the molecular formula C91H144N13O29PS4 and a molecular weight of 2043.46 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• PubChem CID: 58667494
• Molecular Formula: C91H144N13O29PS4
• Molecular Weight: 2043.46 g/mol
• Exact Mass: 2041.88
• IUPAC Name: (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)OCCNC(=O)COCCNC(=O)CCN1C(=O)CC(SCC(=O)N[C@@H](CSOOO)C(=O)N[C@@H](CSOOO)C(=O)NNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)C1=O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C91H144N13O29PS4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-82(110)126-59-69(129-83(111)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)60-128-134(6,121)127-51-47-93-79(107)61-124-50-46-92-77(105)43-48-104-81(109)55-76(89(104)116)135-64-80(108)98-73(62-136-132-130-119)87(114)99-74(63-137-133-131-120)88(115)101-100-78(106)38-37-49-125-68-52-65(3)85(66(4)53-68)138(122,123)102-72(90(117)118)57-96-86(113)71-58-103(5)75-54-67(41-42-70(75)84(71)112)56-97-91-94-44-45-95-91/h41-42,44-45,52-54,58,69,72-74,76,102,119-120H,7-40,43,46-51,55-57,59-64H2,1-6H3,(H,92,105)(H,93,107)(H,96,113)(H,98,108)(H,99,114)(H,100,106)(H,101,115)(H,117,118)(H2,94,95,97)/t69-,72+,73+,74+,76?,134?/m1/s1
• InChIKey: SIXIGJNIBOZONS-AJXNUZLZSA-N
• XLogP: 11.40
• TPSA: 571.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 80
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2043.46
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 58667494) is (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)OCCNC(=O)COCCNC(=O)CCN1C(=O)CC(SCC(=O)N[C@@H](CSOOO)C(=O)N[C@@H](CSOOO)C(=O)NNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)C1=O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The InChIKey is SIXIGJNIBOZONS-AJXNUZLZSA-N. The full InChI is InChI=1S/C91H144N13O29PS4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-82(110)126-59-69(129-83(111)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)60-128-134(6,121)127-51-47-93-79(107)61-124-50-46-92-77(105)43-48-104-81(109)55-76(89(104)116)135-64-80(108)98-73(62-136-132-130-119)87(114)99-74(63-137-133-131-120)88(115)101-100-78(106)38-37-49-125-68-52-65(3)85(66(4)53-68)138(122,123)102-72(90(117)118)57-96-86(113)71-58-103(5)75-54-67(41-42-70(75)84(71)112)56-97-91-94-44-45-95-91/h41-42,44-45,52-54,58,69,72-74,76,102,119-120H,7-40,43,46-51,55-57,59-64H2,1-6H3,(H,92,105)(H,93,107)(H,96,113)(H,98,108)(H,99,114)(H,100,106)(H,101,115)(H,117,118)(H2,94,95,97)/t69-,72+,73+,74+,76?,134?/m1/s1.

What are the key properties of (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

(2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 2043.46 g/mol, XLogP of 11.40, 80 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58667494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).