(2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C74H96N16O23S4 — CID 87708430

About (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 87708430) has the molecular formula C74H96N16O23S4 and a molecular weight of 1705.94 g/mol. Its IUPAC name is (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 87708430
• Molecular Formula: C74H96N16O23S4
• Molecular Weight: 1705.94 g/mol
• Exact Mass: 1704.57
• IUPAC Name: (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(CCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCN3c4cc(CNc5ncc[nH]5)ccc4C(=O)CC3C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CS(=O)(=O)O)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
• InChI: InChI=1S/C74H96N16O23S4/c1-41-27-43(3)63(44(4)28-41)116(109,110)87-54(69(98)99)36-80-65(94)52-38-89(57-31-47(15-17-51(57)62(52)93)34-82-71-76-21-22-77-71)25-12-20-75-66(95)56(40-115(106,107)108)85-61(92)19-18-53(86-73(102)113-74(7,8)9)67(96)84-49(39-114(103,104)105)13-10-11-26-90-58-32-48(35-83-72-78-23-24-79-72)14-16-50(58)60(91)33-59(90)68(97)81-37-55(70(100)101)88-117(111,112)64-45(5)29-42(2)30-46(64)6/h14-17,21-24,27-32,38,49,53-56,59,87-88H,10-13,18-20,25-26,33-37,39-40H2,1-9H3,(H,75,95)(H,80,94)(H,81,97)(H,84,96)(H,85,92)(H,86,102)(H,98,99)(H,100,101)(H2,76,77,82)(H2,78,79,83)(H,103,104,105)(H,106,107,108)/t49-,53+,54+,55+,56+,59?/m1/s1
• InChIKey: RYJCLJPJKKZBEC-JWPJHPRRSA-N
• XLogP: 2.79
• TPSA: 583.24 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.94
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 87708430) is (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(CCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCN3c4cc(CNc5ncc[nH]5)ccc4C(=O)CC3C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CS(=O)(=O)O)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.

What is the InChIKey of (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is RYJCLJPJKKZBEC-JWPJHPRRSA-N. The full InChI is InChI=1S/C74H96N16O23S4/c1-41-27-43(3)63(44(4)28-41)116(109,110)87-54(69(98)99)36-80-65(94)52-38-89(57-31-47(15-17-51(57)62(52)93)34-82-71-76-21-22-77-71)25-12-20-75-66(95)56(40-115(106,107)108)85-61(92)19-18-53(86-73(102)113-74(7,8)9)67(96)84-49(39-114(103,104)105)13-10-11-26-90-58-32-48(35-83-72-78-23-24-79-72)14-16-50(58)60(91)33-59(90)68(97)81-37-55(70(100)101)88-117(111,112)64-45(5)29-42(2)30-46(64)6/h14-17,21-24,27-32,38,49,53-56,59,87-88H,10-13,18-20,25-26,33-37,39-40H2,1-9H3,(H,75,95)(H,80,94)(H,81,97)(H,84,96)(H,85,92)(H,86,102)(H,98,99)(H,100,101)(H2,76,77,82)(H2,78,79,83)(H,103,104,105)(H,106,107,108)/t49-,53+,54+,55+,56+,59?/m1/s1.

What are the key properties of (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 1705.94 g/mol, XLogP of 2.79, 41 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[1-[(5R)-5-[[(2S)-5-[[(2R)-1-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-6-sulfohexyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 87708430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).