(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+)

C50H66InN14O18S3+3 — CID 11366880

About (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+)

(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+) (PubChem CID 11366880) has the molecular formula C50H66InN14O18S3+3 and a molecular weight of 1362.18 g/mol. Its IUPAC name is (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+).

Molecular Properties

• Compound Name: (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+)
• PubChem CID: 11366880
• Molecular Formula: C50H66InN14O18S3+3
• Molecular Weight: 1362.18 g/mol
• Exact Mass: 1361.29
• IUPAC Name: (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+)
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N[C@@H](CNC(=O)c4ccc5c(cnn5CCCNc5ncc[nH]5)c4)C(=O)O)cc3)cc2)CCN(CC(=O)O)CC1.[In+3]
• InChI: InChI=1S/C50H66N14O18S3.In/c65-43(29-60-18-20-61(30-44(66)67)22-24-63(32-46(70)71)25-23-62(21-19-60)31-45(68)69)58-41(33-83(76,77)78)48(73)51-15-16-57-84(79,80)38-7-2-34(3-8-38)35-4-9-39(10-5-35)85(81,82)59-40(49(74)75)28-55-47(72)36-6-11-42-37(26-36)27-56-64(42)17-1-12-52-50-53-13-14-54-50;/h2-11,13-14,26-27,40-41,57,59H,1,12,15-25,28-33H2,(H,51,73)(H,55,72)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,74,75)(H2,52,53,54)(H,76,77,78);/q;+3/t40-,41-;/m0./s1
• InChIKey: HBDHOLVKIAZQPP-RYUCHKQCSA-N
• XLogP: -3.05
• TPSA: 454.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.18
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+)?

The IUPAC name of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+) (CID 11366880) is (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+).

What is the SMILES notation for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+)?

The canonical SMILES for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+) is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N[C@@H](CNC(=O)c4ccc5c(cnn5CCCNc5ncc[nH]5)c4)C(=O)O)cc3)cc2)CCN(CC(=O)O)CC1.[In+3].

What is the InChIKey of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+)?

The InChIKey is HBDHOLVKIAZQPP-RYUCHKQCSA-N. The full InChI is InChI=1S/C50H66N14O18S3.In/c65-43(29-60-18-20-61(30-44(66)67)22-24-63(32-46(70)71)25-23-62(21-19-60)31-45(68)69)58-41(33-83(76,77)78)48(73)51-15-16-57-84(79,80)38-7-2-34(3-8-38)35-4-9-39(10-5-35)85(81,82)59-40(49(74)75)28-55-47(72)36-6-11-42-37(26-36)27-56-64(42)17-1-12-52-50-53-13-14-54-50;/h2-11,13-14,26-27,40-41,57,59H,1,12,15-25,28-33H2,(H,51,73)(H,55,72)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,74,75)(H2,52,53,54)(H,76,77,78);/q;+3/t40-,41-;/m0./s1.

What are the key properties of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+)?

(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+) has a molecular weight of 1362.18 g/mol, XLogP of -3.05, 30 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;indium(3+) is sourced from PubChem (CID 11366880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).