2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid

C60H83Cl2F3N11O18RbS-2 — CID 171508136

IUPAC2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid
SMILESCO.COc1cc2c(cc1-c1cccc(NC(=O)CN3CCC(N[C-]=O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.CS(=O)(=O)O.NC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C(O)C(F)(F)F.[CH3-].[CH3-].[Rb+]
InChIInChI=1S/C38H39Cl2N6O6.C16H29N5O6.C2HF3O2.CH4O3S.CH4O.2CH3.Rb/c1-38(2)21-51-12-11-45(38)37(49)35-31-20-52-33-18-32(50-3)29(17-30(33)36(31)46(43-35)28-15-24(39)14-25(40)16-28)23-5-4-6-27(13-23)42-34(48)19-44-9-7-26(8-10-44)41-22-47;17-14(23)11-19-3-1-18(9-10-22)2-4-20(12-15(24)25)7-8-21(6-5-19)13-16(26)27;3-2(4,5)1(6)7;1-5(2,3)4;1-2;;;/h4-6,13-18,26H,7-12,19-21H2,1-3H3,(H,41,47)(H,42,48);10H,1-9,11-13H2,(H2,17,23)(H,24,25)(H,26,27);(H,6,7);1H3,(H,2,3,4);2H,1H3;2*1H3;/q-1;;;;;2*-1;+1
InChIKeyKEEJCIUYEQSOGS-UHFFFAOYSA-N
MW1491.82 g/mol
LogP0.44
Rot. Bonds17

About 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid

2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid (PubChem CID 171508136) has the molecular formula C60H83Cl2F3N11O18RbS-2 and a molecular weight of 1491.82 g/mol. Its IUPAC name is 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid
PubChem CID171508136
Molecular FormulaC60H83Cl2F3N11O18RbS-2
Molecular Weight1491.82 g/mol
Exact Mass1489.41
IUPAC Name2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid
SMILESCO.COc1cc2c(cc1-c1cccc(NC(=O)CN3CCC(N[C-]=O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.CS(=O)(=O)O.NC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C(O)C(F)(F)F.[CH3-].[CH3-].[Rb+]
InChIInChI=1S/C38H39Cl2N6O6.C16H29N5O6.C2HF3O2.CH4O3S.CH4O.2CH3.Rb/c1-38(2)21-51-12-11-45(38)37(49)35-31-20-52-33-18-32(50-3)29(17-30(33)36(31)46(43-35)28-15-24(39)14-25(40)16-28)23-5-4-6-27(13-23)42-34(48)19-44-9-7-26(8-10-44)41-22-47;17-14(23)11-19-3-1-18(9-10-22)2-4-20(12-15(24)25)7-8-21(6-5-19)13-16(26)27;3-2(4,5)1(6)7;1-5(2,3)4;1-2;;;/h4-6,13-18,26H,7-12,19-21H2,1-3H3,(H,41,47)(H,42,48);10H,1-9,11-13H2,(H2,17,23)(H,24,25)(H,26,27);(H,6,7);1H3,(H,2,3,4);2H,1H3;2*1H3;/q-1;;;;;2*-1;+1
InChIKeyKEEJCIUYEQSOGS-UHFFFAOYSA-N
XLogP0.44
TPSA386.88 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.82
LogP ≤ 50.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid (CID 171508136) is 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid is CO.COc1cc2c(cc1-c1cccc(NC(=O)CN3CCC(N[C-]=O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.CS(=O)(=O)O.NC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C(O)C(F)(F)F.[CH3-].[CH3-].[Rb+].
What is the InChIKey of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid?
The InChIKey is KEEJCIUYEQSOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2N6O6.C16H29N5O6.C2HF3O2.CH4O3S.CH4O.2CH3.Rb/c1-38(2)21-51-12-11-45(38)37(49)35-31-20-52-33-18-32(50-3)29(17-30(33)36(31)46(43-35)28-15-24(39)14-25(40)16-28)23-5-4-6-27(13-23)42-34(48)19-44-9-7-26(8-10-44)41-22-47;17-14(23)11-19-3-1-18(9-10-22)2-4-20(12-15(24)25)7-8-21(6-5-19)13-16(26)27;3-2(4,5)1(6)7;1-5(2,3)4;1-2;;;/h4-6,13-18,26H,7-12,19-21H2,1-3H3,(H,41,47)(H,42,48);10H,1-9,11-13H2,(H2,17,23)(H,24,25)(H,26,27);(H,6,7);1H3,(H,2,3,4);2H,1H3;2*1H3;/q-1;;;;;2*-1;+1.
What are the key properties of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid?
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid has a molecular weight of 1491.82 g/mol, XLogP of 0.44, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-2-[4-(oxomethylamino)piperidin-1-yl]acetamide;methanesulfonic acid;methanol;rubidium(1+);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171508136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).