2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid

C36H48N8O11 — CID 59859527

IUPAC2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid
SMILESCc1cc(NC(=O)CN(CCN2CCOCCN(CCN(CC(=O)O)CC(=O)NNC(=O)CCC3C(=O)C=CC3=O)CC2)CC(=O)O)cc2[nH]c(=O)ccc12
InChIInChI=1S/C36H48N8O11/c1-24-18-25(19-28-26(24)2-6-31(47)38-28)37-33(49)20-43(22-35(51)52)12-10-41-8-9-42(15-17-55-16-14-41)11-13-44(23-36(53)54)21-34(50)40-39-32(48)7-3-27-29(45)4-5-30(27)46/h2,4-6,18-19,27H,3,7-17,20-23H2,1H3,(H,37,49)(H,38,47)(H,39,48)(H,40,50)(H,51,52)(H,53,54)
InChIKeyWMBDBVMZFHEOLU-UHFFFAOYSA-N
MW768.83 g/mol
LogP-1.57
Rot. Bonds18

About 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid

2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid (PubChem CID 59859527) has the molecular formula C36H48N8O11 and a molecular weight of 768.83 g/mol. Its IUPAC name is 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid
PubChem CID59859527
Molecular FormulaC36H48N8O11
Molecular Weight768.83 g/mol
Exact Mass768.34
IUPAC Name2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid
SMILESCc1cc(NC(=O)CN(CCN2CCOCCN(CCN(CC(=O)O)CC(=O)NNC(=O)CCC3C(=O)C=CC3=O)CC2)CC(=O)O)cc2[nH]c(=O)ccc12
InChIInChI=1S/C36H48N8O11/c1-24-18-25(19-28-26(24)2-6-31(47)38-28)37-33(49)20-43(22-35(51)52)12-10-41-8-9-42(15-17-55-16-14-41)11-13-44(23-36(53)54)21-34(50)40-39-32(48)7-3-27-29(45)4-5-30(27)46/h2,4-6,18-19,27H,3,7-17,20-23H2,1H3,(H,37,49)(H,38,47)(H,39,48)(H,40,50)(H,51,52)(H,53,54)
InChIKeyWMBDBVMZFHEOLU-UHFFFAOYSA-N
XLogP-1.57
TPSA251.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.83
LogP ≤ 5-1.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

2-[bis[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
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CID 102404012
2-[acetyl(2-morpholin-4-ylethyl)amino]-N-(4-fluorophenyl)acetamide
CID 113160688
N-(9H-carbazol-2-yl)-4-morpholin-4-ylbutanamide
CID 91294908
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-phenylthiourea
CID 1133726
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CID 127254662
2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid
CID 155759731
(2S)-2-(2,6-dimethylphenyl)-2-[methyl(2-morpholin-4-ylethyl)amino]acetic acid
CID 97203147
2-[2-cyanoethyl(2-morpholin-4-ylethyl)amino]-N-(2,5-difluorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid (CID 59859527) is 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid is Cc1cc(NC(=O)CN(CCN2CCOCCN(CCN(CC(=O)O)CC(=O)NNC(=O)CCC3C(=O)C=CC3=O)CC2)CC(=O)O)cc2[nH]c(=O)ccc12.
What is the InChIKey of 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid?
The InChIKey is WMBDBVMZFHEOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O11/c1-24-18-25(19-28-26(24)2-6-31(47)38-28)37-33(49)20-43(22-35(51)52)12-10-41-8-9-42(15-17-55-16-14-41)11-13-44(23-36(53)54)21-34(50)40-39-32(48)7-3-27-29(45)4-5-30(27)46/h2,4-6,18-19,27H,3,7-17,20-23H2,1H3,(H,37,49)(H,38,47)(H,39,48)(H,40,50)(H,51,52)(H,53,54).
What are the key properties of 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid?
2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 768.83 g/mol, XLogP of -1.57, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[2-[carboxymethyl-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyl]hydrazinyl]-2-oxoethyl]amino]ethyl]-1,4,7-oxadiazonan-4-yl]ethyl-[2-[(5-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 59859527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).