(3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide

C27H47N5O5 — CID 101072849

IUPAC(3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H](C(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)C2)C1)C(C)C
InChIInChI=1S/C27H47N5O5/c1-17(2)14-22(26(36)30(6)7)29-24(34)20-10-8-12-31(15-20)25(35)21-11-9-13-32(16-21)27(37)23(18(3)4)28-19(5)33/h17-18,20-23H,8-16H2,1-7H3,(H,28,33)(H,29,34)/t20-,21+,22+,23+/m1/s1
InChIKeyDLQBEFBTUWJDIW-LDVJMBRRSA-N
MW521.70 g/mol
LogP1.24
Rot. Bonds9

About (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide

(3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide (PubChem CID 101072849) has the molecular formula C27H47N5O5 and a molecular weight of 521.70 g/mol. Its IUPAC name is (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide
PubChem CID101072849
Molecular FormulaC27H47N5O5
Molecular Weight521.70 g/mol
Exact Mass521.36
IUPAC Name(3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H](C(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)C2)C1)C(C)C
InChIInChI=1S/C27H47N5O5/c1-17(2)14-22(26(36)30(6)7)29-24(34)20-10-8-12-31(15-20)25(35)21-11-9-13-32(16-21)27(37)23(18(3)4)28-19(5)33/h17-18,20-23H,8-16H2,1-7H3,(H,28,33)(H,29,34)/t20-,21+,22+,23+/m1/s1
InChIKeyDLQBEFBTUWJDIW-LDVJMBRRSA-N
XLogP1.24
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-3-methyl-1-[(3S)-3-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxobutan-2-yl]acetamide
CID 31006518
4-methyl-2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119188599
(2R)-4-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119364788
(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174275
2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 43630634
4-amino-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide
CID 60846944
(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
1-(cyclopropanecarbonyl)-N-(1-hydroxy-3-methylbutan-2-yl)piperidine-3-carboxamide
CID 79252734
2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]-4-hydroxybutanoic acid
CID 61243104
3-N-butan-2-yl-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 60756324
1-(cyclopropanecarbonyl)-N-(1-hydroxy-4-methylpentan-3-yl)piperidine-3-carboxamide
CID 103750955
(2R)-4-methyl-2-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119363661

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide (CID 101072849) is (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide is CC(=O)N[C@H](C(=O)N1CCC[C@H](C(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)C2)C1)C(C)C.
What is the InChIKey of (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide?
The InChIKey is DLQBEFBTUWJDIW-LDVJMBRRSA-N. The full InChI is InChI=1S/C27H47N5O5/c1-17(2)14-22(26(36)30(6)7)29-24(34)20-10-8-12-31(15-20)25(35)21-11-9-13-32(16-21)27(37)23(18(3)4)28-19(5)33/h17-18,20-23H,8-16H2,1-7H3,(H,28,33)(H,29,34)/t20-,21+,22+,23+/m1/s1.
What are the key properties of (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide?
(3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide has a molecular weight of 521.70 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S)-1-[(2S)-2-acetamido-3-methylbutanoyl]piperidine-3-carbonyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 101072849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).