(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane

C86H118InN21O28S4 — CID 162183340

About (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane (PubChem CID 162183340) has the molecular formula C86H118InN21O28S4 and a molecular weight of 2137.09 g/mol. Its IUPAC name is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane.

Molecular Properties

• Compound Name: (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane
• PubChem CID: 162183340
• Molecular Formula: C86H118InN21O28S4
• Molecular Weight: 2137.09 g/mol
• Exact Mass: 2135.64
• IUPAC Name: (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane
• SMILES: CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CCC(=O)N[C@@H](CS(O)(O)O)C(=O)NCCCn2cc(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.[InH3]
• InChI: InChI=1S/C86H115N21O28S4.In.3H/c1-50-32-52(3)77(53(4)33-50)138(132,133)100-64(56(7)108)40-93-79(119)61-42-106(68-36-57(10-12-59(68)75(61)117)38-95-85-89-18-19-90-85)23-9-17-88-82(122)67(49-137(129,130)131)99-83(123)63(97-71(110)44-102-24-26-103(45-72(111)112)28-30-105(47-74(115)116)31-29-104(27-25-102)46-73(113)114)14-15-70(109)98-66(48-136(126,127)128)81(121)87-16-8-22-107-43-62(76(118)60-13-11-58(37-69(60)107)39-96-86-91-20-21-92-86)80(120)94-41-65(84(124)125)101-139(134,135)78-54(5)34-51(2)35-55(78)6;;;;/h10-13,18-21,32-37,42-43,63-67,100-101,126-128H,8-9,14-17,22-31,38-41,44-49H2,1-7H3,(H,87,121)(H,88,122)(H,93,119)(H,94,120)(H,97,110)(H,98,109)(H,99,123)(H,111,112)(H,113,114)(H,115,116)(H,124,125)(H2,89,90,95)(H2,91,92,96)(H,129,130,131);;;;/t63-,64-,65-,66-,67-;;;;/m0..../s1
• InChIKey: ZPIIOHLGWOLNAD-XWQXERKUSA-N
• XLogP: -1.98
• TPSA: 715.75 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 49
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2137.09
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

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-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane?

The IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane (CID 162183340) is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane.

What is the SMILES notation for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane?

The canonical SMILES for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane is CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CCC(=O)N[C@@H](CS(O)(O)O)C(=O)NCCCn2cc(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.[InH3].

What is the InChIKey of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane?

The InChIKey is ZPIIOHLGWOLNAD-XWQXERKUSA-N. The full InChI is InChI=1S/C86H115N21O28S4.In.3H/c1-50-32-52(3)77(53(4)33-50)138(132,133)100-64(56(7)108)40-93-79(119)61-42-106(68-36-57(10-12-59(68)75(61)117)38-95-85-89-18-19-90-85)23-9-17-88-82(122)67(49-137(129,130)131)99-83(123)63(97-71(110)44-102-24-26-103(45-72(111)112)28-30-105(47-74(115)116)31-29-104(27-25-102)46-73(113)114)14-15-70(109)98-66(48-136(126,127)128)81(121)87-16-8-22-107-43-62(76(118)60-13-11-58(37-69(60)107)39-96-86-91-20-21-92-86)80(120)94-41-65(84(124)125)101-139(134,135)78-54(5)34-51(2)35-55(78)6;;;;/h10-13,18-21,32-37,42-43,63-67,100-101,126-128H,8-9,14-17,22-31,38-41,44-49H2,1-7H3,(H,87,121)(H,88,122)(H,93,119)(H,94,120)(H,97,110)(H,98,109)(H,99,123)(H,111,112)(H,113,114)(H,115,116)(H,124,125)(H2,89,90,95)(H2,91,92,96)(H,129,130,131);;;;/t63-,64-,65-,66-,67-;;;;/m0..../s1.

What are the key properties of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane?

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane has a molecular weight of 2137.09 g/mol, XLogP of -1.98, 49 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;indigane is sourced from PubChem (CID 162183340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).