2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C38H47N5O9 — CID 123895253

IUPAC2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCC1=C2C(=CC=C(C#Cc3ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(O)O)CC(=O)O)CC(O)O)cc3)CC1)CCc1cccnc12
InChIInChI=1S/C38H47N5O9/c1-26-4-5-27(8-11-29-12-13-30-3-2-16-39-38(30)37(26)29)6-7-28-9-14-31(15-10-28)40-32(44)21-42(23-34(47)48)19-17-41(22-33(45)46)18-20-43(24-35(49)50)25-36(51)52/h2-3,8-11,14-16,34-35,47-50H,4-5,12-13,17-25H2,1H3,(H,40,44)(H,45,46)(H,51,52)
InChIKeyIWNMSOPIMJJYCI-UHFFFAOYSA-N
MW717.82 g/mol
LogP1.13
Rot. Bonds17

About 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 123895253) has the molecular formula C38H47N5O9 and a molecular weight of 717.82 g/mol. Its IUPAC name is 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID123895253
Molecular FormulaC38H47N5O9
Molecular Weight717.82 g/mol
Exact Mass717.34
IUPAC Name2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCC1=C2C(=CC=C(C#Cc3ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(O)O)CC(=O)O)CC(O)O)cc3)CC1)CCc1cccnc12
InChIInChI=1S/C38H47N5O9/c1-26-4-5-27(8-11-29-12-13-30-3-2-16-39-38(30)37(26)29)6-7-28-9-14-31(15-10-28)40-32(44)21-42(23-34(47)48)19-17-41(22-33(45)46)18-20-43(24-35(49)50)25-36(51)52/h2-3,8-11,14-16,34-35,47-50H,4-5,12-13,17-25H2,1H3,(H,40,44)(H,45,46)(H,51,52)
InChIKeyIWNMSOPIMJJYCI-UHFFFAOYSA-N
XLogP1.13
TPSA207.23 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.82
LogP ≤ 51.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane
CID 161301211
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate
CID 118423558
2-[2-(dimethylamino)ethyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 107425853
4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane
CID 142923917
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102311
2-(dimethylamino)-N-[4-(4-phenylbuta-1,3-diynyl)phenyl]acetamide
CID 22040342
2-[bis(2-hydroxyethyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 60686420
2-[(3-anilino-3-oxopropyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425180
2-[bis[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101390689
3-[[2-(4-ethoxyanilino)-2-oxoethyl]-ethylamino]propanoic acid
CID 61011178
2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid
CID 11847760
2-[(2-anilino-2-oxoethyl)-(2-methylpropyl)amino]-N-phenylacetamide
CID 17437841

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 123895253) is 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CC1=C2C(=CC=C(C#Cc3ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(O)O)CC(=O)O)CC(O)O)cc3)CC1)CCc1cccnc12.
What is the InChIKey of 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is IWNMSOPIMJJYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O9/c1-26-4-5-27(8-11-29-12-13-30-3-2-16-39-38(30)37(26)29)6-7-28-9-14-31(15-10-28)40-32(44)21-42(23-34(47)48)19-17-41(22-33(45)46)18-20-43(24-35(49)50)25-36(51)52/h2-3,8-11,14-16,34-35,47-50H,4-5,12-13,17-25H2,1H3,(H,40,44)(H,45,46)(H,51,52).
What are the key properties of 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 717.82 g/mol, XLogP of 1.13, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[4-[2-(16-methyl-3-azatricyclo[8.6.0.02,7]hexadeca-1(16),2(7),3,5,10,12-hexaen-13-yl)ethynyl]anilino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 123895253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).