2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-(ethylamino)-5-(methylamino)-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

C64H98N14O20S — CID 91254759

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-(ethylamino)-5-(methylamino)-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)-1-(ethylamino)-5-(methylamino)-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 91254759) has the molecular formula C64H98N14O20S and a molecular weight of 1415.63 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-(ethylamino)-5-(methylamino)-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)-1-(ethylamino)-5-(methylamino)-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: 91254759
• Molecular Formula: C64H98N14O20S
• Molecular Weight: 1415.63 g/mol
• Exact Mass: 1414.68
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-(ethylamino)-5-(methylamino)-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)NC)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C40H55N7O11S.C24H43N7O9/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;1-3-26-24(40)18(4-5-19(32)25-2)27-20(33)14-28-6-8-29(15-21(34)35)10-12-31(17-23(38)39)13-11-30(9-7-28)16-22(36)37/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);18H,3-17H2,1-2H3,(H,25,32)(H,26,40)(H,27,33)(H,34,35)(H,36,37)(H,38,39)/t;18-/m.1/s1
• InChIKey: PVTGFQGAMZIYGL-GRCRRGHYSA-N
• XLogP: -0.61
• TPSA: 453.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.63
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

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)-1-(ethylamino)-5-(methylamino)-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)-1-(ethylamino)-5-(methylamino)-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 91254759) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-(ethylamino)-5-(methylamino)-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)-1-(ethylamino)-5-(methylamino)-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)-1-(ethylamino)-5-(methylamino)-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)NC)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)-1-(ethylamino)-5-(methylamino)-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 PVTGFQGAMZIYGL-GRCRRGHYSA-N. The full InChI is InChI=1S/C40H55N7O11S.C24H43N7O9/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;1-3-26-24(40)18(4-5-19(32)25-2)27-20(33)14-28-6-8-29(15-21(34)35)10-12-31(17-23(38)39)13-11-30(9-7-28)16-22(36)37/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);18H,3-17H2,1-2H3,(H,25,32)(H,26,40)(H,27,33)(H,34,35)(H,36,37)(H,38,39)/t;18-/m.1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-(ethylamino)-5-(methylamino)-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)-1-(ethylamino)-5-(methylamino)-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 1415.63 g/mol, XLogP of -0.61, 41 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-(ethylamino)-5-(methylamino)-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 91254759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).