2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C95H157N21O29S — CID 91607087

About 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 91607087) has the molecular formula C95H157N21O29S and a molecular weight of 2089.49 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 91607087
• Molecular Formula: C95H157N21O29S
• Molecular Weight: 2089.49 g/mol
• Exact Mass: 2088.12
• IUPAC Name: 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC1OC(OCCNC(=O)CC[C@@H](NC(=O)CN2CCN(CC)CCN(C)CCN(CC(=O)O)CC2)C(=O)NC)C(O)C(C)C1O.CCCCOCCOCCOCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.CCN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(N)=O)C(=O)NC)CC1.O=C=O.O=C=O
• InChI: InChI=1S/C41H57N7O11S.C31H59N7O9.C21H41N7O5.2CO2/c1-5-6-15-56-18-20-58-21-19-57-16-8-12-42-36(49)9-7-17-59-31-22-28(2)38(29(3)23-31)60(54,55)47-34(40(52)53)26-45-39(51)33-27-48(4)35-24-30(10-11-32(35)37(33)50)25-46-41-43-13-14-44-41;1-6-24-28(43)22(3)29(44)31(47-24)46-19-10-33-25(39)9-8-23(30(45)32-4)34-26(40)20-37-16-15-36(7-2)13-11-35(5)12-14-38(18-17-37)21-27(41)42;1-4-26-9-7-25(3)8-10-28(16-20(31)32)14-13-27(12-11-26)15-19(30)24-17(21(33)23-2)5-6-18(22)29;2*2-1-3/h10-11,13-14,22-24,27,34,47H,5-9,12,15-21,25-26H2,1-4H3,(H,42,49)(H,45,51)(H,52,53)(H2,43,44,46);22-24,28-29,31,43-44H,6-21H2,1-5H3,(H,32,45)(H,33,39)(H,34,40)(H,41,42);17H,4-16H2,1-3H3,(H2,22,29)(H,23,33)(H,24,30)(H,31,32);;/t;22?,23-,24?,28?,29?,31?;17-;;/m.11../s1
• InChIKey: NZRKCLVDUUPLOI-APWUCKDXSA-N
• XLogP: -2.98
• TPSA: 657.61 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 53
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2089.49
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 91607087) is 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC1OC(OCCNC(=O)CC[C@@H](NC(=O)CN2CCN(CC)CCN(C)CCN(CC(=O)O)CC2)C(=O)NC)C(O)C(C)C1O.CCCCOCCOCCOCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.CCN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(N)=O)C(=O)NC)CC1.O=C=O.O=C=O.

What is the InChIKey of 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NZRKCLVDUUPLOI-APWUCKDXSA-N. The full InChI is InChI=1S/C41H57N7O11S.C31H59N7O9.C21H41N7O5.2CO2/c1-5-6-15-56-18-20-58-21-19-57-16-8-12-42-36(49)9-7-17-59-31-22-28(2)38(29(3)23-31)60(54,55)47-34(40(52)53)26-45-39(51)33-27-48(4)35-24-30(10-11-32(35)37(33)50)25-46-41-43-13-14-44-41;1-6-24-28(43)22(3)29(44)31(47-24)46-19-10-33-25(39)9-8-23(30(45)32-4)34-26(40)20-37-16-15-36(7-2)13-11-35(5)12-14-38(18-17-37)21-27(41)42;1-4-26-9-7-25(3)8-10-28(16-20(31)32)14-13-27(12-11-26)15-19(30)24-17(21(33)23-2)5-6-18(22)29;2*2-1-3/h10-11,13-14,22-24,27,34,47H,5-9,12,15-21,25-26H2,1-4H3,(H,42,49)(H,45,51)(H,52,53)(H2,43,44,46);22-24,28-29,31,43-44H,6-21H2,1-5H3,(H,32,45)(H,33,39)(H,34,40)(H,41,42);17H,4-16H2,1-3H3,(H2,22,29)(H,23,33)(H,24,30)(H,31,32);;/t;22?,23-,24?,28?,29?,31?;17-;;/m.11../s1.

What are the key properties of 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2089.49 g/mol, XLogP of -2.98, 53 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 91607087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).