2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C59H79Cl2N9O20S — CID 171508043

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cc2c(cc1-c1cccc(OCCOCCOCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C59H79Cl2N9O20S/c1-59(2)39-88-18-16-69(59)58(79)55-47-37-90-50-32-49(83-3)45(31-46(50)56(47)70(64-55)43-29-41(60)28-42(61)30-43)40-5-4-6-44(27-40)89-26-25-87-24-23-86-22-21-85-20-19-84-17-7-62-57(78)48(38-91(80,81)82)63-51(71)33-65-8-10-66(34-52(72)73)12-14-68(36-54(76)77)15-13-67(11-9-65)35-53(74)75/h4-6,27-32,48H,7-26,33-39H2,1-3H3,(H,62,78)(H,63,71)(H,72,73)(H,74,75)(H,76,77)(H,80,81,82)/t48-/m0/s1
InChIKeyNUHXKMNUGWIXSI-DYVQZXGMSA-N
MW1337.30 g/mol
LogP2.07
Rot. Bonds32

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171508043) has the molecular formula C59H79Cl2N9O20S and a molecular weight of 1337.30 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171508043
Molecular FormulaC59H79Cl2N9O20S
Molecular Weight1337.30 g/mol
Exact Mass1335.45
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cc2c(cc1-c1cccc(OCCOCCOCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C59H79Cl2N9O20S/c1-59(2)39-88-18-16-69(59)58(79)55-47-37-90-50-32-49(83-3)45(31-46(50)56(47)70(64-55)43-29-41(60)28-42(61)30-43)40-5-4-6-44(27-40)89-26-25-87-24-23-86-22-21-85-20-19-84-17-7-62-57(78)48(38-91(80,81)82)63-51(71)33-65-8-10-66(34-52(72)73)12-14-68(36-54(76)77)15-13-67(11-9-65)35-53(74)75/h4-6,27-32,48H,7-26,33-39H2,1-3H3,(H,62,78)(H,63,71)(H,72,73)(H,74,75)(H,76,77)(H,80,81,82)/t48-/m0/s1
InChIKeyNUHXKMNUGWIXSI-DYVQZXGMSA-N
XLogP2.07
TPSA349.40 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.30
LogP ≤ 52.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-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-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171508043) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1cc2c(cc1-c1cccc(OCCOCCOCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is NUHXKMNUGWIXSI-DYVQZXGMSA-N. The full InChI is InChI=1S/C59H79Cl2N9O20S/c1-59(2)39-88-18-16-69(59)58(79)55-47-37-90-50-32-49(83-3)45(31-46(50)56(47)70(64-55)43-29-41(60)28-42(61)30-43)40-5-4-6-44(27-40)89-26-25-87-24-23-86-22-21-85-20-19-84-17-7-62-57(78)48(38-91(80,81)82)63-51(71)33-65-8-10-66(34-52(72)73)12-14-68(36-54(76)77)15-13-67(11-9-65)35-53(74)75/h4-6,27-32,48H,7-26,33-39H2,1-3H3,(H,62,78)(H,63,71)(H,72,73)(H,74,75)(H,76,77)(H,80,81,82)/t48-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1337.30 g/mol, XLogP of 2.07, 32 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-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]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171508043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).