(2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide

C23H39N3O4 — CID 10526216

IUPAC(2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C23H39N3O4/c1-15(2)14-17(20(28)25-23(3,4)5)24-21(29)19(27)18-12-9-13-26(18)22(30)16-10-7-6-8-11-16/h15-18H,6-14H2,1-5H3,(H,24,29)(H,25,28)/t17-,18+/m1/s1
InChIKeyTUKGFKWGKKMUHX-MSOLQXFVSA-N
MW421.58 g/mol
LogP2.57
Rot. Bonds7

About (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide

(2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide (PubChem CID 10526216) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide
PubChem CID10526216
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC Name(2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C23H39N3O4/c1-15(2)14-17(20(28)25-23(3,4)5)24-21(29)19(27)18-12-9-13-26(18)22(30)16-10-7-6-8-11-16/h15-18H,6-14H2,1-5H3,(H,24,29)(H,25,28)/t17-,18+/m1/s1
InChIKeyTUKGFKWGKKMUHX-MSOLQXFVSA-N
XLogP2.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10841176
1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 3812419
benzyl (2S)-3-methyl-2-[[(2R)-4-methyl-2-[[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoacetyl]amino]pentanoyl]amino]butanoate
CID 10794253
(2S)-1-[(2S)-1-[(2S)-2-(tert-butylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]-N-(2,2,5-trimethylhexan-3-yl)pyrrolidine-2-carboxamide
CID 59102564
1-[4-[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921479
1-[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18749384
1-(cyclopropanecarbonyl)-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 43427876
(2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 166958869
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide (CID 10526216) is (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1)C(=O)NC(C)(C)C.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide?
The InChIKey is TUKGFKWGKKMUHX-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H39N3O4/c1-15(2)14-17(20(28)25-23(3,4)5)24-21(29)19(27)18-12-9-13-26(18)22(30)16-10-7-6-8-11-16/h15-18H,6-14H2,1-5H3,(H,24,29)(H,25,28)/t17-,18+/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide?
(2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide has a molecular weight of 421.58 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10526216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).