2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid

C68H109N15O26P2S — CID 159703584

About 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid

2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid (PubChem CID 159703584) has the molecular formula C68H109N15O26P2S and a molecular weight of 1646.71 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid
• PubChem CID: 159703584
• Molecular Formula: C68H109N15O26P2S
• Molecular Weight: 1646.71 g/mol
• Exact Mass: 1645.69
• IUPAC Name: 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid
• SMILES: CCCOCCOCCCNC(=O)[C@@H](CCCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.COCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
• InChI: InChI=1S/C34H66N8O17P2.C34H43N7O9S/c1-2-17-58-19-20-59-18-5-8-36-34(51)28(6-3-4-7-35-29(43)21-42(26-60(52,53)54)27-61(55,56)57)37-30(44)22-38-9-11-39(23-31(45)46)13-15-41(25-33(49)50)16-14-40(12-10-38)24-32(47)48;1-21-15-24(50-14-5-7-29(42)35-10-6-13-49-4)16-22(2)31(21)51(47,48)40-27(33(45)46)19-38-32(44)26-20-41(3)28-17-23(8-9-25(28)30(26)43)18-39-34-36-11-12-37-34/h28H,2-27H2,1H3,(H,35,43)(H,36,51)(H,37,44)(H,45,46)(H,47,48)(H,49,50)(H2,52,53,54)(H2,55,56,57);8-9,11-12,15-17,20,27,40H,5-7,10,13-14,18-19H2,1-4H3,(H,35,42)(H,38,44)(H,45,46)(H2,36,37,39)/t28-;27-/m10/s1
• InChIKey: MXXUQMLOBYXOFM-MMOKQWJWSA-N
• XLogP: -1.28
• TPSA: 571.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 49
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.71
LogP ≤ 5	-1.28
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-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid?

The IUPAC name of 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid (CID 159703584) is 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid?

The canonical SMILES for 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid is CCCOCCOCCCNC(=O)[C@@H](CCCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.COCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.

What is the InChIKey of 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid?

The InChIKey is MXXUQMLOBYXOFM-MMOKQWJWSA-N. The full InChI is InChI=1S/C34H66N8O17P2.C34H43N7O9S/c1-2-17-58-19-20-59-18-5-8-36-34(51)28(6-3-4-7-35-29(43)21-42(26-60(52,53)54)27-61(55,56)57)37-30(44)22-38-9-11-39(23-31(45)46)13-15-41(25-33(49)50)16-14-40(12-10-38)24-32(47)48;1-21-15-24(50-14-5-7-29(42)35-10-6-13-49-4)16-22(2)31(21)51(47,48)40-27(33(45)46)19-38-32(44)26-20-41(3)28-17-23(8-9-25(28)30(26)43)18-39-34-36-11-12-37-34/h28H,2-27H2,1H3,(H,35,43)(H,36,51)(H,37,44)(H,45,46)(H,47,48)(H,49,50)(H2,52,53,54)(H2,55,56,57);8-9,11-12,15-17,20,27,40H,5-7,10,13-14,18-19H2,1-4H3,(H,35,42)(H,38,44)(H,45,46)(H2,36,37,39)/t28-;27-/m10/s1.

What are the key properties of 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid?

2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid has a molecular weight of 1646.71 g/mol, XLogP of -1.28, 49 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(3-methoxypropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 159703584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).