4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid

C95H161N14O41PS — CID 140965770

About 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid

4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid (PubChem CID 140965770) has the molecular formula C95H161N14O41PS and a molecular weight of 2218.43 g/mol. Its IUPAC name is 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
• PubChem CID: 140965770
• Molecular Formula: C95H161N14O41PS
• Molecular Weight: 2218.43 g/mol
• Exact Mass: 2217.04
• IUPAC Name: 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
• SMILES: COP(=O)(O)OCCCCCCSC(CC(=O)O)C(=O)NCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1
• InChI: InChI=1S/C95H161N14O41PS/c1-55(114)104-75-83(129)79(125)64(51-110)147-92(75)142-40-20-12-28-69(118)96-32-17-10-25-62(108-72(121)30-14-22-42-144-94-77(106-57(3)116)85(131)81(127)66(53-112)149-94)89(135)102-37-35-100-87(133)59-47-60(49-61(48-59)141-45-39-98-71(120)27-9-8-16-34-99-91(137)68(50-74(123)124)152-46-24-7-6-19-44-146-151(138,139)140-5)88(134)101-36-38-103-90(136)63(109-73(122)31-15-23-43-145-95-78(107-58(4)117)86(132)82(128)67(54-113)150-95)26-11-18-33-97-70(119)29-13-21-41-143-93-76(105-56(2)115)84(130)80(126)65(52-111)148-93/h47-49,62-68,75-86,92-95,110-113,125-132H,6-46,50-54H2,1-5H3,(H,96,118)(H,97,119)(H,98,120)(H,99,137)(H,100,133)(H,101,134)(H,102,135)(H,103,136)(H,104,114)(H,105,115)(H,106,116)(H,107,117)(H,108,121)(H,109,122)(H,123,124)(H,138,139)/t62-,63-,64?,65?,66?,67?,68?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,92?,93?,94?,95?/m0/s1
• InChIKey: BPUDHPNKHRVRRZ-ARYGYWFKSA-N
• XLogP: -6.48
• TPSA: 826.29 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 40
• Rotatable Bonds: 77
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2218.43
LogP ≤ 5	-6.48
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid (CID 140965770) is 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid is COP(=O)(O)OCCCCCCSC(CC(=O)O)C(=O)NCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1.

What is the InChIKey of 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?

The InChIKey is BPUDHPNKHRVRRZ-ARYGYWFKSA-N. The full InChI is InChI=1S/C95H161N14O41PS/c1-55(114)104-75-83(129)79(125)64(51-110)147-92(75)142-40-20-12-28-69(118)96-32-17-10-25-62(108-72(121)30-14-22-42-144-94-77(106-57(3)116)85(131)81(127)66(53-112)149-94)89(135)102-37-35-100-87(133)59-47-60(49-61(48-59)141-45-39-98-71(120)27-9-8-16-34-99-91(137)68(50-74(123)124)152-46-24-7-6-19-44-146-151(138,139)140-5)88(134)101-36-38-103-90(136)63(109-73(122)31-15-23-43-145-95-78(107-58(4)117)86(132)82(128)67(54-113)150-95)26-11-18-33-97-70(119)29-13-21-41-143-93-76(105-56(2)115)84(130)80(126)65(52-111)148-93/h47-49,62-68,75-86,92-95,110-113,125-132H,6-46,50-54H2,1-5H3,(H,96,118)(H,97,119)(H,98,120)(H,99,137)(H,100,133)(H,101,134)(H,102,135)(H,103,136)(H,104,114)(H,105,115)(H,106,116)(H,107,117)(H,108,121)(H,109,122)(H,123,124)(H,138,139)/t62-,63-,64?,65?,66?,67?,68?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,92?,93?,94?,95?/m0/s1.

What are the key properties of 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?

4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid has a molecular weight of 2218.43 g/mol, XLogP of -6.48, 77 rotatable bonds, 28 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid is sourced from PubChem (CID 140965770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).