(2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C31H48N4O5 — CID 177357969

IUPAC(2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC1CCC(CNC(=O)CCCOC2CCC(OCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)CC2)CC1
InChIInChI=1S/C31H48N4O5/c1-22-7-9-23(10-8-22)20-34-28(36)6-4-17-39-25-11-13-26(14-12-25)40-18-16-33-31(38)27-19-29(37)35(2)30(27)24-5-3-15-32-21-24/h3,5,15,21-23,25-27,30H,4,6-14,16-20H2,1-2H3,(H,33,38)(H,34,36)/t22?,23?,25?,26?,27-,30+/m0/s1
InChIKeyNBUZAVMKQCDJMT-ZHJXWBOMSA-N
MW556.75 g/mol
LogP3.78
Rot. Bonds13

About (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 177357969) has the molecular formula C31H48N4O5 and a molecular weight of 556.75 g/mol. Its IUPAC name is (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID177357969
Molecular FormulaC31H48N4O5
Molecular Weight556.75 g/mol
Exact Mass556.36
IUPAC Name(2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC1CCC(CNC(=O)CCCOC2CCC(OCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)CC2)CC1
InChIInChI=1S/C31H48N4O5/c1-22-7-9-23(10-8-22)20-34-28(36)6-4-17-39-25-11-13-26(14-12-25)40-18-16-33-31(38)27-19-29(37)35(2)30(27)24-5-3-15-32-21-24/h3,5,15,21-23,25-27,30H,4,6-14,16-20H2,1-2H3,(H,33,38)(H,34,36)/t22?,23?,25?,26?,27-,30+/m0/s1
InChIKeyNBUZAVMKQCDJMT-ZHJXWBOMSA-N
XLogP3.78
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 177357969) is (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CC1CCC(CNC(=O)CCCOC2CCC(OCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)CC2)CC1.
What is the InChIKey of (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is NBUZAVMKQCDJMT-ZHJXWBOMSA-N. The full InChI is InChI=1S/C31H48N4O5/c1-22-7-9-23(10-8-22)20-34-28(36)6-4-17-39-25-11-13-26(14-12-25)40-18-16-33-31(38)27-19-29(37)35(2)30(27)24-5-3-15-32-21-24/h3,5,15,21-23,25-27,30H,4,6-14,16-20H2,1-2H3,(H,33,38)(H,34,36)/t22?,23?,25?,26?,27-,30+/m0/s1.
What are the key properties of (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
(2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 556.75 g/mol, XLogP of 3.78, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-methyl-N-[2-[4-[4-[(4-methylcyclohexyl)methylamino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 177357969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).