(4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+)

C60H88InN14O20S+3 — CID 11400681

About (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+)

(4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+) (PubChem CID 11400681) has the molecular formula C60H88InN14O20S+3 and a molecular weight of 1472.33 g/mol. Its IUPAC name is (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+).

Molecular Properties

• Compound Name: (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+)
• PubChem CID: 11400681
• Molecular Formula: C60H88InN14O20S+3
• Molecular Weight: 1472.33 g/mol
• Exact Mass: 1471.50
• IUPAC Name: (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+)
• SMILES: Cc1cc(OCCCC(=O)NCCNC(=O)C(CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCCC2)c1)C(=O)O.[In+3]
• InChI: InChI=1S/C60H88N14O20S.In/c1-39-29-44(30-40(2)56(39)95(92,93)69-46(60(90)91)34-66-57(87)41-9-12-47-43(31-41)33-67-74(47)19-6-16-62-48-7-3-4-15-61-48)94-28-5-8-49(75)63-17-18-64-59(89)45(11-14-52(79)80)68-58(88)42(10-13-51(77)78)32-65-50(76)35-70-20-22-71(36-53(81)82)24-26-73(38-55(85)86)27-25-72(23-21-70)37-54(83)84;/h9,12,29-31,33,42,45-46,69H,3-8,10-11,13-28,32,34-38H2,1-2H3,(H,61,62)(H,63,75)(H,64,89)(H,65,76)(H,66,87)(H,68,88)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,90,91);/q;+3/t42-,45?,46+;/m1./s1
• InChIKey: QXRFDEIOSGTNPO-VKNFMJBHSA-N
• XLogP: -2.19
• TPSA: 479.87 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.33
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+)?

The IUPAC name of (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+) (CID 11400681) is (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+).

What is the SMILES notation for (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+)?

The canonical SMILES for (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+) is Cc1cc(OCCCC(=O)NCCNC(=O)C(CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCCC2)c1)C(=O)O.[In+3].

What is the InChIKey of (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+)?

The InChIKey is QXRFDEIOSGTNPO-VKNFMJBHSA-N. The full InChI is InChI=1S/C60H88N14O20S.In/c1-39-29-44(30-40(2)56(39)95(92,93)69-46(60(90)91)34-66-57(87)41-9-12-47-43(31-41)33-67-74(47)19-6-16-62-48-7-3-4-15-61-48)94-28-5-8-49(75)63-17-18-64-59(89)45(11-14-52(79)80)68-58(88)42(10-13-51(77)78)32-65-50(76)35-70-20-22-71(36-53(81)82)24-26-73(38-55(85)86)27-25-72(23-21-70)37-54(83)84;/h9,12,29-31,33,42,45-46,69H,3-8,10-11,13-28,32,34-38H2,1-2H3,(H,61,62)(H,63,75)(H,64,89)(H,65,76)(H,66,87)(H,68,88)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,90,91);/q;+3/t42-,45?,46+;/m1./s1.

What are the key properties of (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+)?

(4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+) has a molecular weight of 1472.33 g/mol, XLogP of -2.19, 38 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[4-carboxy-1-[2-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid;indium(3+) is sourced from PubChem (CID 11400681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).