(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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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

C85H114N20O28S4 — CID 87716682

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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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 87716682) has the molecular formula C85H114N20O28S4 and a molecular weight of 1992.23 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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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: 87716682
• Molecular Formula: C85H114N20O28S4
• Molecular Weight: 1992.23 g/mol
• Exact Mass: 1990.70
• 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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)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/C85H114N20O28S4/c1-50-32-52(3)76(53(4)33-50)136(130,131)98-63(82(120)121)41-91-78(116)61-43-104(66-36-56(12-14-60(66)75(61)115)39-93-84-87-18-19-88-84)22-9-17-86-79(117)65(49-135(127,128)129)97-70(107)16-15-62(96-71(108)44-100-24-26-101(45-72(109)110)28-30-103(47-74(113)114)31-29-102(27-25-100)46-73(111)112)80(118)95-58(48-134(124,125)126)10-7-8-23-105-67-37-57(40-94-85-89-20-21-90-85)11-13-59(67)69(106)38-68(105)81(119)92-42-64(83(122)123)99-137(132,133)77-54(5)34-51(2)35-55(77)6/h11-14,18-21,32-37,43,58,62-65,68,98-99H,7-10,15-17,22-31,38-42,44-49H2,1-6H3,(H,86,117)(H,91,116)(H,92,119)(H,95,118)(H,96,108)(H,97,107)(H,109,110)(H,111,112)(H,113,114)(H,120,121)(H,122,123)(H2,87,88,93)(H2,89,90,94)(H,124,125,126)(H,127,128,129)/t58-,62+,63+,64+,65+,68?/m1/s1
• InChIKey: YDQRJKNRXXILIQ-UEZREPNXSA-N
• XLogP: -1.14
• TPSA: 698.87 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 49
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.23
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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 87716682) 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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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 YDQRJKNRXXILIQ-UEZREPNXSA-N. The full InChI is InChI=1S/C85H114N20O28S4/c1-50-32-52(3)76(53(4)33-50)136(130,131)98-63(82(120)121)41-91-78(116)61-43-104(66-36-56(12-14-60(66)75(61)115)39-93-84-87-18-19-88-84)22-9-17-86-79(117)65(49-135(127,128)129)97-70(107)16-15-62(96-71(108)44-100-24-26-101(45-72(109)110)28-30-103(47-74(113)114)31-29-102(27-25-100)46-73(111)112)80(118)95-58(48-134(124,125)126)10-7-8-23-105-67-37-57(40-94-85-89-20-21-90-85)11-13-59(67)69(106)38-68(105)81(119)92-42-64(83(122)123)99-137(132,133)77-54(5)34-51(2)35-55(77)6/h11-14,18-21,32-37,43,58,62-65,68,98-99H,7-10,15-17,22-31,38-42,44-49H2,1-6H3,(H,86,117)(H,91,116)(H,92,119)(H,95,118)(H,96,108)(H,97,107)(H,109,110)(H,111,112)(H,113,114)(H,120,121)(H,122,123)(H2,87,88,93)(H2,89,90,94)(H,124,125,126)(H,127,128,129)/t58-,62+,63+,64+,65+,68?/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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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 1992.23 g/mol, XLogP of -1.14, 49 rotatable bonds, 19 hydrogen bond donors, and 31 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]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]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 87716682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).