2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid

C63H89Cl2F3N10O19 — CID 171507959

About 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid

2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid (PubChem CID 171507959) has the molecular formula C63H89Cl2F3N10O19 and a molecular weight of 1418.36 g/mol. Its IUPAC name is 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid
• PubChem CID: 171507959
• Molecular Formula: C63H89Cl2F3N10O19
• Molecular Weight: 1418.36 g/mol
• Exact Mass: 1416.56
• IUPAC Name: 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid
• SMILES: CO.COc1cc2c(cc1-c1cccc(NC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN3CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C60H84Cl2N10O16.C2HF3O2.CH4O/c1-60(2,3)67(4)58(79)56-50-42-88-52-38-51(81-5)48(37-49(52)57(50)72(66-56)47-35-44(61)34-45(62)36-47)43-7-6-8-46(33-43)65-59(80)64-10-22-83-24-26-85-28-30-87-32-31-86-29-27-84-25-23-82-21-9-63-53(74)39-69-13-11-68(19-20-73)12-14-70(40-54(75)76)17-18-71(16-15-69)41-55(77)78;3-2(4,5)1(6)7;1-2/h6-8,20,33-38H,9-19,21-32,39-42H2,1-5H3,(H,63,74)(H,75,76)(H,77,78)(H2,64,65,80);(H,6,7);2H,1H3
• InChIKey: HFNSFCJLWKAPKN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 344.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.36
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid (CID 171507959) is 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid is CO.COc1cc2c(cc1-c1cccc(NC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN3CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid?

The InChIKey is HFNSFCJLWKAPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H84Cl2N10O16.C2HF3O2.CH4O/c1-60(2,3)67(4)58(79)56-50-42-88-52-38-51(81-5)48(37-49(52)57(50)72(66-56)47-35-44(61)34-45(62)36-47)43-7-6-8-46(33-43)65-59(80)64-10-22-83-24-26-85-28-30-87-32-31-86-29-27-84-25-23-82-21-9-63-53(74)39-69-13-11-68(19-20-73)12-14-70(40-54(75)76)17-18-71(16-15-69)41-55(77)78;3-2(4,5)1(6)7;1-2/h6-8,20,33-38H,9-19,21-32,39-42H2,1-5H3,(H,63,74)(H,75,76)(H,77,78)(H2,64,65,80);(H,6,7);2H,1H3.

What are the key properties of 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid?

2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid has a molecular weight of 1418.36 g/mol, XLogP of 4.45, 34 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171507959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).