(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide

C27H37N5O2 — CID 58515400

IUPAC(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncnc(Cc2ccccc2)n1)C1CCCCC1
InChIInChI=1S/C27H37N5O2/c1-3-19(2)26(33)31-24(21-13-8-5-9-14-21)27(34)32-16-10-15-22(32)25-29-18-28-23(30-25)17-20-11-6-4-7-12-20/h4,6-7,11-12,18-19,21-22,24H,3,5,8-10,13-17H2,1-2H3,(H,31,33)/t19-,22+,24+/m1/s1
InChIKeyMCJPGKNTHBQPBM-UCFCWBNQSA-N
MW463.63 g/mol
LogP4.24
Rot. Bonds8

About (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide

(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide (PubChem CID 58515400) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
PubChem CID58515400
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncnc(Cc2ccccc2)n1)C1CCCCC1
InChIInChI=1S/C27H37N5O2/c1-3-19(2)26(33)31-24(21-13-8-5-9-14-21)27(34)32-16-10-15-22(32)25-29-18-28-23(30-25)17-20-11-6-4-7-12-20/h4,6-7,11-12,18-19,21-22,24H,3,5,8-10,13-17H2,1-2H3,(H,31,33)/t19-,22+,24+/m1/s1
InChIKeyMCJPGKNTHBQPBM-UCFCWBNQSA-N
XLogP4.24
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide (CID 58515400) is (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncnc(Cc2ccccc2)n1)C1CCCCC1.
What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?
The InChIKey is MCJPGKNTHBQPBM-UCFCWBNQSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-3-19(2)26(33)31-24(21-13-8-5-9-14-21)27(34)32-16-10-15-22(32)25-29-18-28-23(30-25)17-20-11-6-4-7-12-20/h4,6-7,11-12,18-19,21-22,24H,3,5,8-10,13-17H2,1-2H3,(H,31,33)/t19-,22+,24+/m1/s1.
What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?
(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide has a molecular weight of 463.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58515400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).