4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate

C92H158N10O22 — CID 161305843

About 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate

4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate (PubChem CID 161305843) has the molecular formula C92H158N10O22 and a molecular weight of 1756.32 g/mol. Its IUPAC name is 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate
• PubChem CID: 161305843
• Molecular Formula: C92H158N10O22
• Molecular Weight: 1756.32 g/mol
• Exact Mass: 1755.16
• IUPAC Name: 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate
• SMILES: CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)C.O.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C92H150N10O21.H2O.3H2/c1-65(103)68(35-25-29-57-97-86(112)76(95)41-27-31-59-99-84(110)74(93)39-21-17-19-37-70(104)49-55-78(90(118)119)101-82(108)43-23-13-9-5-7-11-15-33-61-122-72-51-45-66(46-52-72)88(114)115)63-80(106)69(64-81(107)92(2,3)4)36-26-30-58-98-87(113)77(96)42-28-32-60-100-85(111)75(94)40-22-18-20-38-71(105)50-56-79(91(120)121)102-83(109)44-24-14-10-6-8-12-16-34-62-123-73-53-47-67(48-54-73)89(116)117;;;;/h45-48,51-54,68-69,74-79H,5-44,49-50,55-64,93-96H2,1-4H3,(H,97,112)(H,98,113)(H,99,110)(H,100,111)(H,101,108)(H,102,109)(H,114,115)(H,116,117)(H,118,119)(H,120,121);1H2;3*1H/t68-,69-,74+,75+,76+,77+,78+,79+;;;;/m1..../s1
• InChIKey: AYIYNNGNEFIVLF-KODZVTADSA-N
• XLogP: 11.46
• TPSA: 563.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 78
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1756.32
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate?

The IUPAC name of 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate (CID 161305843) is 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate.

What is the SMILES notation for 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate?

The canonical SMILES for 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate is CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)C.O.[H][H].[H][H].[H][H].

What is the InChIKey of 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate?

The InChIKey is AYIYNNGNEFIVLF-KODZVTADSA-N. The full InChI is InChI=1S/C92H150N10O21.H2O.3H2/c1-65(103)68(35-25-29-57-97-86(112)76(95)41-27-31-59-99-84(110)74(93)39-21-17-19-37-70(104)49-55-78(90(118)119)101-82(108)43-23-13-9-5-7-11-15-33-61-122-72-51-45-66(46-52-72)88(114)115)63-80(106)69(64-81(107)92(2,3)4)36-26-30-58-98-87(113)77(96)42-28-32-60-100-85(111)75(94)40-22-18-20-38-71(105)50-56-79(91(120)121)102-83(109)44-24-14-10-6-8-12-16-34-62-123-73-53-47-67(48-54-73)89(116)117;;;;/h45-48,51-54,68-69,74-79H,5-44,49-50,55-64,93-96H2,1-4H3,(H,97,112)(H,98,113)(H,99,110)(H,100,111)(H,101,108)(H,102,109)(H,114,115)(H,116,117)(H,118,119)(H,120,121);1H2;3*1H/t68-,69-,74+,75+,76+,77+,78+,79+;;;;/m1..../s1.

What are the key properties of 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate?

4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate has a molecular weight of 1756.32 g/mol, XLogP of 11.46, 78 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate is sourced from PubChem (CID 161305843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).