2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

C57H82N14O17S2 — CID 91026663

About 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 91026663) has the molecular formula C57H82N14O17S2 and a molecular weight of 1299.50 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 91026663
• Molecular Formula: C57H82N14O17S2
• Molecular Weight: 1299.50 g/mol
• Exact Mass: 1298.54
• IUPAC Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• SMILES: CCNC(=O)[C@@H](Cc1ccc(OSOOO)cc1)NC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)c(C)c1
• InChI: InChI=1S/C30H38N8O7S.C27H44N6O10S/c1-19-14-23(45-13-4-6-26(39)31-3)15-20(2)27(19)46(43,44)37-24(29(41)42)18-35-28(40)21-7-8-25-22(16-21)17-36-38(25)12-5-9-32-30-33-10-11-34-30;1-3-28-27(39)23(17-21-5-7-22(8-6-21)41-44-43-42-40)29-24(34)18-31-11-9-30(4-2)10-12-32(19-25(35)36)15-16-33(14-13-31)20-26(37)38/h7-8,10-11,14-17,24,37H,4-6,9,12-13,18H2,1-3H3,(H,31,39)(H,35,40)(H,41,42)(H2,32,33,34);5-8,23,40H,3-4,9-20H2,1-2H3,(H,28,39)(H,29,34)(H,35,36)(H,37,38)/t24-;23-/m01/s1
• InChIKey: DMWYSWYDIMPETC-VVTIUHKNSA-N
• XLogP: 1.57
• TPSA: 403.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.50
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 91026663) is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is CCNC(=O)[C@@H](Cc1ccc(OSOOO)cc1)NC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)c(C)c1.

What is the InChIKey of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The InChIKey is DMWYSWYDIMPETC-VVTIUHKNSA-N. The full InChI is InChI=1S/C30H38N8O7S.C27H44N6O10S/c1-19-14-23(45-13-4-6-26(39)31-3)15-20(2)27(19)46(43,44)37-24(29(41)42)18-35-28(40)21-7-8-25-22(16-21)17-36-38(25)12-5-9-32-30-33-10-11-34-30;1-3-28-27(39)23(17-21-5-7-22(8-6-21)41-44-43-42-40)29-24(34)18-31-11-9-30(4-2)10-12-32(19-25(35)36)15-16-33(14-13-31)20-26(37)38/h7-8,10-11,14-17,24,37H,4-6,9,12-13,18H2,1-3H3,(H,31,39)(H,35,40)(H,41,42)(H2,32,33,34);5-8,23,40H,3-4,9-20H2,1-2H3,(H,28,39)(H,29,34)(H,35,36)(H,37,38)/t24-;23-/m01/s1.

What are the key properties of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 1299.50 g/mol, XLogP of 1.57, 33 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91026663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).