2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C59H81Cl2N9O18S — CID 171507851

IUPAC2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CS(=O)(=O)O)C(=O)NCCOCCOCCOCCOCCOc2cccc(-c3cc4c(cc3OC)OCc3c(C(=O)N5CCOCC5(C)C)nn(-c5cc(Cl)cc(Cl)c5)c3-4)c2)CC1
InChIInChI=1S/C59H81Cl2N9O18S/c1-5-65-10-12-66(14-15-68(37-54(74)75)17-16-67(13-11-65)36-53(72)73)35-52(71)63-49(39-89(78,79)80)57(76)62-9-19-82-21-22-83-23-24-84-25-26-85-27-28-87-45-8-6-7-41(29-45)46-33-47-51(34-50(46)81-4)88-38-48-55(58(77)69-18-20-86-40-59(69,2)3)64-70(56(47)48)44-31-42(60)30-43(61)32-44/h6-8,29-34,49H,5,9-28,35-40H2,1-4H3,(H,62,76)(H,63,71)(H,72,73)(H,74,75)(H,78,79,80)
InChIKeyMJUCLGKBEUPHTQ-UHFFFAOYSA-N
MW1307.31 g/mol
LogP3.01
Rot. Bonds31

About 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171507851) has the molecular formula C59H81Cl2N9O18S and a molecular weight of 1307.31 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171507851
Molecular FormulaC59H81Cl2N9O18S
Molecular Weight1307.31 g/mol
Exact Mass1305.48
IUPAC Name2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CS(=O)(=O)O)C(=O)NCCOCCOCCOCCOCCOc2cccc(-c3cc4c(cc3OC)OCc3c(C(=O)N5CCOCC5(C)C)nn(-c5cc(Cl)cc(Cl)c5)c3-4)c2)CC1
InChIInChI=1S/C59H81Cl2N9O18S/c1-5-65-10-12-66(14-15-68(37-54(74)75)17-16-67(13-11-65)36-53(72)73)35-52(71)63-49(39-89(78,79)80)57(76)62-9-19-82-21-22-83-23-24-84-25-26-85-27-28-87-45-8-6-7-41(29-45)46-33-47-51(34-50(46)81-4)88-38-48-55(58(77)69-18-20-86-40-59(69,2)3)64-70(56(47)48)44-31-42(60)30-43(61)32-44/h6-8,29-34,49H,5,9-28,35-40H2,1-4H3,(H,62,76)(H,63,71)(H,72,73)(H,74,75)(H,78,79,80)
InChIKeyMJUCLGKBEUPHTQ-UHFFFAOYSA-N
XLogP3.01
TPSA312.10 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.31
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171507851) is 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CS(=O)(=O)O)C(=O)NCCOCCOCCOCCOCCOc2cccc(-c3cc4c(cc3OC)OCc3c(C(=O)N5CCOCC5(C)C)nn(-c5cc(Cl)cc(Cl)c5)c3-4)c2)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MJUCLGKBEUPHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H81Cl2N9O18S/c1-5-65-10-12-66(14-15-68(37-54(74)75)17-16-67(13-11-65)36-53(72)73)35-52(71)63-49(39-89(78,79)80)57(76)62-9-19-82-21-22-83-23-24-84-25-26-85-27-28-87-45-8-6-7-41(29-45)46-33-47-51(34-50(46)81-4)88-38-48-55(58(77)69-18-20-86-40-59(69,2)3)64-70(56(47)48)44-31-42(60)30-43(61)32-44/h6-8,29-34,49H,5,9-28,35-40H2,1-4H3,(H,62,76)(H,63,71)(H,72,73)(H,74,75)(H,78,79,80).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1307.31 g/mol, XLogP of 3.01, 31 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-[[1-[2-[2-[2-[2-[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171507851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).