2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

C65H104N16O25P2S — CID 10171168

About 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 10171168) has the molecular formula C65H104N16O25P2S and a molecular weight of 1603.65 g/mol. Its IUPAC name is 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 10171168
• Molecular Formula: C65H104N16O25P2S
• Molecular Weight: 1603.65 g/mol
• Exact Mass: 1602.66
• IUPAC Name: 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CCCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O
• InChI: InChI=1S/C65H104N16O25P2S/c1-47-35-51(36-48(2)61(47)109(101,102)75-53(64(93)94)39-72-62(91)49-11-12-54-50(37-49)38-73-81(54)19-6-14-69-65-70-17-18-71-65)106-30-5-10-55(82)66-15-7-28-103-31-33-105-34-32-104-29-8-16-68-63(92)52(9-3-4-13-67-56(83)40-80(45-107(95,96)97)46-108(98,99)100)74-57(84)41-76-20-22-77(42-58(85)86)24-26-79(44-60(89)90)27-25-78(23-21-76)43-59(87)88/h11-12,17-18,35-38,52-53,75H,3-10,13-16,19-34,39-46H2,1-2H3,(H,66,82)(H,67,83)(H,68,92)(H,72,91)(H,74,84)(H,85,86)(H,87,88)(H,89,90)(H,93,94)(H2,69,70,71)(H2,95,96,97)(H2,98,99,100)
• InChIKey: DJURKJUBMPXXHI-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 567.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 52
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.65
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 10171168) is 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is Cc1cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CCCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O.

What is the InChIKey of 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The InChIKey is DJURKJUBMPXXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H104N16O25P2S/c1-47-35-51(36-48(2)61(47)109(101,102)75-53(64(93)94)39-72-62(91)49-11-12-54-50(37-49)38-73-81(54)19-6-14-69-65-70-17-18-71-65)106-30-5-10-55(82)66-15-7-28-103-31-33-105-34-32-104-29-8-16-68-63(92)52(9-3-4-13-67-56(83)40-80(45-107(95,96)97)46-108(98,99)100)74-57(84)41-76-20-22-77(42-58(85)86)24-26-79(44-60(89)90)27-25-78(23-21-76)43-59(87)88/h11-12,17-18,35-38,52-53,75H,3-10,13-16,19-34,39-46H2,1-2H3,(H,66,82)(H,67,83)(H,68,92)(H,72,91)(H,74,84)(H,85,86)(H,87,88)(H,89,90)(H,93,94)(H2,69,70,71)(H2,95,96,97)(H2,98,99,100).

What are the key properties of 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 1603.65 g/mol, XLogP of -1.92, 52 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10171168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).