7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate

C93H156N14O41PS- — CID 140965734

About 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate

7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate (PubChem CID 140965734) has the molecular formula C93H156N14O41PS- and a molecular weight of 2189.37 g/mol. Its IUPAC name is 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate.

Molecular Properties

• Compound Name: 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate
• PubChem CID: 140965734
• Molecular Formula: C93H156N14O41PS-
• Molecular Weight: 2189.37 g/mol
• Exact Mass: 2188.00
• IUPAC Name: 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate
• SMILES: COP(=O)([O-])OCCCCCCCSC(CC(=O)O)C(=O)NCCC(=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/C93H157N14O41PS/c1-53(112)102-73-81(127)77(123)62(49-108)145-90(73)140-38-18-11-25-67(116)94-30-15-9-23-60(106-70(119)27-13-20-40-142-92-75(104-55(3)114)83(129)79(125)64(51-110)147-92)87(133)100-35-33-98-85(131)57-45-58(47-59(46-57)139-43-37-96-69(118)29-32-97-89(135)66(48-72(121)122)150-44-22-8-6-7-17-42-144-149(136,137)138-5)86(132)99-34-36-101-88(134)61(107-71(120)28-14-21-41-143-93-76(105-56(4)115)84(130)80(126)65(52-111)148-93)24-10-16-31-95-68(117)26-12-19-39-141-91-74(103-54(2)113)82(128)78(124)63(50-109)146-91/h45-47,60-66,73-84,90-93,108-111,123-130H,6-44,48-52H2,1-5H3,(H,94,116)(H,95,117)(H,96,118)(H,97,135)(H,98,131)(H,99,132)(H,100,133)(H,101,134)(H,102,112)(H,103,113)(H,104,114)(H,105,115)(H,106,119)(H,107,120)(H,121,122)(H,136,137)/p-1/t60-,61-,62?,63?,64?,65?,66?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,90?,91?,92?,93?/m0/s1
• InChIKey: XZSHEWDBYDKMIT-NRRNNSDXSA-M
• XLogP: -7.90
• TPSA: 829.12 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 41
• Rotatable Bonds: 75
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.37
LogP ≤ 5	-7.90
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	41

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 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate?

The IUPAC name of 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate (CID 140965734) is 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate.

What is the SMILES notation for 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate?

The canonical SMILES for 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate is COP(=O)([O-])OCCCCCCCSC(CC(=O)O)C(=O)NCCC(=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 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate?

The InChIKey is XZSHEWDBYDKMIT-NRRNNSDXSA-M. The full InChI is InChI=1S/C93H157N14O41PS/c1-53(112)102-73-81(127)77(123)62(49-108)145-90(73)140-38-18-11-25-67(116)94-30-15-9-23-60(106-70(119)27-13-20-40-142-92-75(104-55(3)114)83(129)79(125)64(51-110)147-92)87(133)100-35-33-98-85(131)57-45-58(47-59(46-57)139-43-37-96-69(118)29-32-97-89(135)66(48-72(121)122)150-44-22-8-6-7-17-42-144-149(136,137)138-5)86(132)99-34-36-101-88(134)61(107-71(120)28-14-21-41-143-93-76(105-56(4)115)84(130)80(126)65(52-111)148-93)24-10-16-31-95-68(117)26-12-19-39-141-91-74(103-54(2)113)82(128)78(124)63(50-109)146-91/h45-47,60-66,73-84,90-93,108-111,123-130H,6-44,48-52H2,1-5H3,(H,94,116)(H,95,117)(H,96,118)(H,97,135)(H,98,131)(H,99,132)(H,100,133)(H,101,134)(H,102,112)(H,103,113)(H,104,114)(H,105,115)(H,106,119)(H,107,120)(H,121,122)(H,136,137)/p-1/t60-,61-,62?,63?,64?,65?,66?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,90?,91?,92?,93?/m0/s1.

What are the key properties of 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate?

7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate has a molecular weight of 2189.37 g/mol, XLogP of -7.90, 75 rotatable bonds, 27 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[[3-[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]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate is sourced from PubChem (CID 140965734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).