2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

C74H114N14O24S — CID 91480685

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 91480685) has the molecular formula C74H114N14O24S and a molecular weight of 1615.87 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• PubChem CID: 91480685
• Molecular Formula: C74H114N14O24S
• Molecular Weight: 1615.87 g/mol
• Exact Mass: 1614.79
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• SMILES: CCCOCCOCCOCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.CCNC(=O)[C@@H](CCC(=O)NCCOC1OC2CC(C)(O)C2C(C)C1O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C40H55N7O11S.C34H59N7O13/c1-5-14-55-17-19-57-20-18-56-15-7-11-41-35(48)8-6-16-58-30-21-27(2)37(28(3)22-30)59(53,54)46-33(39(51)52)25-44-38(50)32-26-47(4)34-23-29(9-10-31(34)36(32)49)24-45-40-42-12-13-43-40;1-4-35-32(51)23(5-6-25(42)36-7-16-53-33-31(50)22(2)30-24(54-33)17-34(30,3)52)37-26(43)18-38-8-10-39(19-27(44)45)12-14-41(21-29(48)49)15-13-40(11-9-38)20-28(46)47/h9-10,12-13,21-23,26,33,46H,5-8,11,14-20,24-25H2,1-4H3,(H,41,48)(H,44,50)(H,51,52)(H2,42,43,45);22-24,30-31,33,50,52H,4-21H2,1-3H3,(H,35,51)(H,36,42)(H,37,43)(H,44,45)(H,46,47)(H,48,49)/t;22?,23-,24?,30?,31?,33?,34?/m.1/s1
• InChIKey: VTCTXSFESWQARY-CQCLLNBTSA-N
• XLogP: -0.73
• TPSA: 512.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.87
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 91480685) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is CCCOCCOCCOCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.CCNC(=O)[C@@H](CCC(=O)NCCOC1OC2CC(C)(O)C2C(C)C1O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The InChIKey is VTCTXSFESWQARY-CQCLLNBTSA-N. The full InChI is InChI=1S/C40H55N7O11S.C34H59N7O13/c1-5-14-55-17-19-57-20-18-56-15-7-11-41-35(48)8-6-16-58-30-21-27(2)37(28(3)22-30)59(53,54)46-33(39(51)52)25-44-38(50)32-26-47(4)34-23-29(9-10-31(34)36(32)49)24-45-40-42-12-13-43-40;1-4-35-32(51)23(5-6-25(42)36-7-16-53-33-31(50)22(2)30-24(54-33)17-34(30,3)52)37-26(43)18-38-8-10-39(19-27(44)45)12-14-41(21-29(48)49)15-13-40(11-9-38)20-28(46)47/h9-10,12-13,21-23,26,33,46H,5-8,11,14-20,24-25H2,1-4H3,(H,41,48)(H,44,50)(H,51,52)(H2,42,43,45);22-24,30-31,33,50,52H,4-21H2,1-3H3,(H,35,51)(H,36,42)(H,37,43)(H,44,45)(H,46,47)(H,48,49)/t;22?,23-,24?,30?,31?,33?,34?/m.1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 1615.87 g/mol, XLogP of -0.73, 45 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91480685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).