2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

C57H80Cl2N10O15 — CID 171508368

IUPAC2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
SMILESCO.COc1cc2c(cc1-c1cccc(NC(=O)NCCOCCOCCOCCOCCNC(=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
InChIInChI=1S/C56H76Cl2N10O14.CH4O/c1-56(2,3)63(4)54(75)52-46-38-82-48-34-47(77-5)44(33-45(48)53(46)68(62-52)43-31-40(57)30-41(58)32-43)39-7-6-8-42(29-39)61-55(76)60-10-22-79-24-26-81-28-27-80-25-23-78-21-9-59-49(70)35-65-13-11-64(19-20-69)12-14-66(36-50(71)72)17-18-67(16-15-65)37-51(73)74;1-2/h6-8,20,29-34H,9-19,21-28,35-38H2,1-5H3,(H,59,70)(H,71,72)(H,73,74)(H2,60,61,76);2H,1H3
InChIKeyQXMDXEPYPIFRHD-UHFFFAOYSA-N
MW1216.23 g/mol
LogP3.79
Rot. Bonds28

About 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (PubChem CID 171508368) has the molecular formula C57H80Cl2N10O15 and a molecular weight of 1216.23 g/mol. Its IUPAC name is 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

Molecular Properties

Compound Name2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
PubChem CID171508368
Molecular FormulaC57H80Cl2N10O15
Molecular Weight1216.23 g/mol
Exact Mass1214.52
IUPAC Name2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
SMILESCO.COc1cc2c(cc1-c1cccc(NC(=O)NCCOCCOCCOCCOCCNC(=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
InChIInChI=1S/C56H76Cl2N10O14.CH4O/c1-56(2,3)63(4)54(75)52-46-38-82-48-34-47(77-5)44(33-45(48)53(46)68(62-52)43-31-40(57)30-41(58)32-43)39-7-6-8-42(29-39)61-55(76)60-10-22-79-24-26-81-28-27-80-25-23-78-21-9-59-49(70)35-65-13-11-64(19-20-69)12-14-66(36-50(71)72)17-18-67(16-15-65)37-51(73)74;1-2/h6-8,20,29-34H,9-19,21-28,35-38H2,1-5H3,(H,59,70)(H,71,72)(H,73,74)(H2,60,61,76);2H,1H3
InChIKeyQXMDXEPYPIFRHD-UHFFFAOYSA-N
XLogP3.79
TPSA288.60 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.23
LogP ≤ 53.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?
The IUPAC name of 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (CID 171508368) is 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.
What is the SMILES notation for 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?
The canonical SMILES for 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is CO.COc1cc2c(cc1-c1cccc(NC(=O)NCCOCCOCCOCCOCCNC(=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.
What is the InChIKey of 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?
The InChIKey is QXMDXEPYPIFRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76Cl2N10O14.CH4O/c1-56(2,3)63(4)54(75)52-46-38-82-48-34-47(77-5)44(33-45(48)53(46)68(62-52)43-31-40(57)30-41(58)32-43)39-7-6-8-42(29-39)61-55(76)60-10-22-79-24-26-81-28-27-80-25-23-78-21-9-59-49(70)35-65-13-11-64(19-20-69)12-14-66(36-50(71)72)17-18-67(16-15-65)37-51(73)74;1-2/h6-8,20,29-34H,9-19,21-28,35-38H2,1-5H3,(H,59,70)(H,71,72)(H,73,74)(H2,60,61,76);2H,1H3.
What are the key properties of 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?
2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol has a molecular weight of 1216.23 g/mol, XLogP of 3.79, 28 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[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]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is sourced from PubChem (CID 171508368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).