3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol

C86H123N21O26S3 — CID 91103760

About 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol

3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol (PubChem CID 91103760) has the molecular formula C86H123N21O26S3 and a molecular weight of 1963.25 g/mol. Its IUPAC name is 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol.

Molecular Properties

• Compound Name: 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol
• PubChem CID: 91103760
• Molecular Formula: C86H123N21O26S3
• Molecular Weight: 1963.25 g/mol
• Exact Mass: 1961.81
• IUPAC Name: 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol
• SMILES: CC[C@H](NC(=O)CC[C@H](NC(=O)CN1CCN(CO)CCN(CO)CCN(CC(=O)O)CC1)C(=O)N[C@H](C=O)CS(=O)(=O)O)C(=O)NCCCn1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.CO.CO.Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(CCCN)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
• InChI: InChI=1S/C55H80N14O18S2.C29H35N7O6S.2CH4O/c1-5-42(62-46(73)10-9-43(53(80)61-39(31-70)32-88(83,84)85)63-47(74)29-65-15-16-66(30-48(75)76)18-20-68(34-72)22-21-67(33-71)19-17-65)52(79)56-11-6-14-69-28-41(49(77)40-8-7-38(25-45(40)69)26-60-55-57-12-13-58-55)51(78)59-27-44(54(81)82)64-89(86,87)50-36(3)23-35(2)24-37(50)4;1-17-11-18(2)26(19(3)12-17)43(41,42)35-23(28(39)40)15-33-27(38)22-16-36(10-4-7-30)24-13-20(5-6-21(24)25(22)37)14-34-29-31-8-9-32-29;2*1-2/h7-8,12-13,23-25,28,31,39,42-44,64,71-72H,5-6,9-11,14-22,26-27,29-30,32-34H2,1-4H3,(H,56,79)(H,59,78)(H,61,80)(H,62,73)(H,63,74)(H,75,76)(H,81,82)(H2,57,58,60)(H,83,84,85);5-6,8-9,11-13,16,23,35H,4,7,10,14-15,30H2,1-3H3,(H,33,38)(H,39,40)(H2,31,32,34);2*2H,1H3/t39-,42+,43+,44?;;;/m1.../s1
• InChIKey: CJBJMTFQFGIAPS-SKBBZTSISA-N
• XLogP: -2.14
• TPSA: 695.60 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.25
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol?

The IUPAC name of 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol (CID 91103760) is 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol.

What is the SMILES notation for 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol?

The canonical SMILES for 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol is CC[C@H](NC(=O)CC[C@H](NC(=O)CN1CCN(CO)CCN(CO)CCN(CC(=O)O)CC1)C(=O)N[C@H](C=O)CS(=O)(=O)O)C(=O)NCCCn1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.CO.CO.Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(CCCN)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.

What is the InChIKey of 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol?

The InChIKey is CJBJMTFQFGIAPS-SKBBZTSISA-N. The full InChI is InChI=1S/C55H80N14O18S2.C29H35N7O6S.2CH4O/c1-5-42(62-46(73)10-9-43(53(80)61-39(31-70)32-88(83,84)85)63-47(74)29-65-15-16-66(30-48(75)76)18-20-68(34-72)22-21-67(33-71)19-17-65)52(79)56-11-6-14-69-28-41(49(77)40-8-7-38(25-45(40)69)26-60-55-57-12-13-58-55)51(78)59-27-44(54(81)82)64-89(86,87)50-36(3)23-35(2)24-37(50)4;1-17-11-18(2)26(19(3)12-17)43(41,42)35-23(28(39)40)15-33-27(38)22-16-36(10-4-7-30)24-13-20(5-6-21(24)25(22)37)14-34-29-31-8-9-32-29;2*1-2/h7-8,12-13,23-25,28,31,39,42-44,64,71-72H,5-6,9-11,14-22,26-27,29-30,32-34H2,1-4H3,(H,56,79)(H,59,78)(H,61,80)(H,62,73)(H,63,74)(H,75,76)(H,81,82)(H2,57,58,60)(H,83,84,85);5-6,8-9,11-13,16,23,35H,4,7,10,14-15,30H2,1-3H3,(H,33,38)(H,39,40)(H2,31,32,34);2*2H,1H3/t39-,42+,43+,44?;;;/m1.../s1.

What are the key properties of 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol?

3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol has a molecular weight of 1963.25 g/mol, XLogP of -2.14, 45 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-aminopropyl)-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;3-[[1-[3-[[(2S)-2-[[(4S)-4-[[2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxo-5-[[(2R)-1-oxo-3-sulfopropan-2-yl]amino]pentanoyl]amino]butanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;methanol is sourced from PubChem (CID 91103760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).