4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid

C34H42N2O10 — CID 59642286

IUPAC4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)O)CC(CC1C(=O)N(c2ccc(C(=O)Nc3ccccc3)cc2)C(=O)C1C)C(=O)OCCO
InChIInChI=1S/C34H42N2O10/c1-4-5-16-45-33(43)24(18-21(2)32(41)42)19-25(34(44)46-17-15-37)20-28-22(3)30(39)36(31(28)40)27-13-11-23(12-14-27)29(38)35-26-9-7-6-8-10-26/h6-14,21-22,24-25,28,37H,4-5,15-20H2,1-3H3,(H,35,38)(H,41,42)
InChIKeyCYUKJDMNPOAFIX-UHFFFAOYSA-N
MW638.71 g/mol
LogP4.07
Rot. Bonds17

About 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid

4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid (PubChem CID 59642286) has the molecular formula C34H42N2O10 and a molecular weight of 638.71 g/mol. Its IUPAC name is 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid
PubChem CID59642286
Molecular FormulaC34H42N2O10
Molecular Weight638.71 g/mol
Exact Mass638.28
IUPAC Name4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)O)CC(CC1C(=O)N(c2ccc(C(=O)Nc3ccccc3)cc2)C(=O)C1C)C(=O)OCCO
InChIInChI=1S/C34H42N2O10/c1-4-5-16-45-33(43)24(18-21(2)32(41)42)19-25(34(44)46-17-15-37)20-28-22(3)30(39)36(31(28)40)27-13-11-23(12-14-27)29(38)35-26-9-7-6-8-10-26/h6-14,21-22,24-25,28,37H,4-5,15-20H2,1-3H3,(H,35,38)(H,41,42)
InChIKeyCYUKJDMNPOAFIX-UHFFFAOYSA-N
XLogP4.07
TPSA176.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.71
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid with MolForge

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Related Compounds

butyl 4-[[4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98279492
4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 91227321
N-(4-benzamidophenyl)-4-butoxybenzamide
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2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
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CID 27903297
4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid
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butyl 2-benzamidopropanoate
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butyl 4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid?
The IUPAC name of 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid (CID 59642286) is 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid.
What is the SMILES notation for 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid?
The canonical SMILES for 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid is CCCCOC(=O)C(CC(C)C(=O)O)CC(CC1C(=O)N(c2ccc(C(=O)Nc3ccccc3)cc2)C(=O)C1C)C(=O)OCCO.
What is the InChIKey of 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid?
The InChIKey is CYUKJDMNPOAFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O10/c1-4-5-16-45-33(43)24(18-21(2)32(41)42)19-25(34(44)46-17-15-37)20-28-22(3)30(39)36(31(28)40)27-13-11-23(12-14-27)29(38)35-26-9-7-6-8-10-26/h6-14,21-22,24-25,28,37H,4-5,15-20H2,1-3H3,(H,35,38)(H,41,42).
What are the key properties of 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid?
4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid has a molecular weight of 638.71 g/mol, XLogP of 4.07, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid is sourced from PubChem (CID 59642286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).