(3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide

C27H45N3O6 — CID 177358531

IUPAC(3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide
SMILESCCC(=O)C1CCC(NC(=O)CCCOC2CCC(OCCNC(=O)[C@H]3CC(=O)N(C)C3)CC2)CC1
InChIInChI=1S/C27H45N3O6/c1-3-24(31)19-6-8-21(9-7-19)29-25(32)5-4-15-35-22-10-12-23(13-11-22)36-16-14-28-27(34)20-17-26(33)30(2)18-20/h19-23H,3-18H2,1-2H3,(H,28,34)(H,29,32)/t19?,20-,21?,22?,23?/m0/s1
InChIKeyYLMIABDBTRCVJQ-ZCGPYFMNSA-N
MW507.67 g/mol
LogP2.36
Rot. Bonds13

About (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide

(3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide (PubChem CID 177358531) has the molecular formula C27H45N3O6 and a molecular weight of 507.67 g/mol. Its IUPAC name is (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide
PubChem CID177358531
Molecular FormulaC27H45N3O6
Molecular Weight507.67 g/mol
Exact Mass507.33
IUPAC Name(3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide
SMILESCCC(=O)C1CCC(NC(=O)CCCOC2CCC(OCCNC(=O)[C@H]3CC(=O)N(C)C3)CC2)CC1
InChIInChI=1S/C27H45N3O6/c1-3-24(31)19-6-8-21(9-7-19)29-25(32)5-4-15-35-22-10-12-23(13-11-22)36-16-14-28-27(34)20-17-26(33)30(2)18-20/h19-23H,3-18H2,1-2H3,(H,28,34)(H,29,32)/t19?,20-,21?,22?,23?/m0/s1
InChIKeyYLMIABDBTRCVJQ-ZCGPYFMNSA-N
XLogP2.36
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

4-[4-(2-methylpropanoylamino)cyclohexyl]oxy-N-(4-propanoylcyclohexyl)butanamide
CID 170195768
3-(4-ethoxycyclohexyl)oxy-N-(4-propanoylcyclohexyl)propanamide
CID 167464210
3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 43354792
molecular hydrogen;N-(3-propanoylcyclobutyl)-4-(4-propan-2-yloxycyclohexyl)oxybutanamide
CID 169158273
(3R)-1-methyl-5-oxo-N-(4-propan-2-yloxycyclohexyl)pyrrolidine-3-carboxamide
CID 97240549
N-(4-acetylcyclohexyl)-4-cyclohexyloxybutanamide
CID 177358183
N-[4-(cyclopropylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 84505349
(3S)-N-(3-cyclopentylpropyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 94093445
N-(4-acetylcyclohexyl)-4-cyclohexyloxybutanamide;ethane
CID 177358182
4-(4-acetamidocyclohexyl)oxy-N-[4-(2-methylpropanoyl)cyclohexyl]butanamide
CID 169158725
4-(3-ethoxypropanoylamino)-N-[2-(2-oxobutoxy)ethyl]cyclohexane-1-carboxamide
CID 169158474
3-(4-methoxycyclohexyl)oxy-N-(3-propanoylcyclobutyl)propanamide
CID 169159546

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide (CID 177358531) is (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide is CCC(=O)C1CCC(NC(=O)CCCOC2CCC(OCCNC(=O)[C@H]3CC(=O)N(C)C3)CC2)CC1.
What is the InChIKey of (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide?
The InChIKey is YLMIABDBTRCVJQ-ZCGPYFMNSA-N. The full InChI is InChI=1S/C27H45N3O6/c1-3-24(31)19-6-8-21(9-7-19)29-25(32)5-4-15-35-22-10-12-23(13-11-22)36-16-14-28-27(34)20-17-26(33)30(2)18-20/h19-23H,3-18H2,1-2H3,(H,28,34)(H,29,32)/t19?,20-,21?,22?,23?/m0/s1.
What are the key properties of (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide?
(3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide has a molecular weight of 507.67 g/mol, XLogP of 2.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-5-oxo-N-[2-[4-[4-oxo-4-[(4-propanoylcyclohexyl)amino]butoxy]cyclohexyl]oxyethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 177358531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).