(2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide

C32H46N2O6 — CID 147001363

IUPAC(2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide
SMILESCC(C)[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)CCC(=O)N1CCCCC1
InChIInChI=1S/C32H46N2O6/c1-21(2)24(30(39)26(35)15-16-29(38)34-17-11-8-12-18-34)19-27(36)22(3)33-31(40)25(32(4,5)6)20-28(37)23-13-9-7-10-14-23/h7,9-10,13-14,21-22,24-25H,8,11-12,15-20H2,1-6H3,(H,33,40)/t22-,24-,25+/m0/s1
InChIKeyASCCQZOEXGGAKY-ZKMPZPQNSA-N
MW554.73 g/mol
LogP4.59
Rot. Bonds14

About (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide

(2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide (PubChem CID 147001363) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide
PubChem CID147001363
Molecular FormulaC32H46N2O6
Molecular Weight554.73 g/mol
Exact Mass554.34
IUPAC Name(2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide
SMILESCC(C)[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)CCC(=O)N1CCCCC1
InChIInChI=1S/C32H46N2O6/c1-21(2)24(30(39)26(35)15-16-29(38)34-17-11-8-12-18-34)19-27(36)22(3)33-31(40)25(32(4,5)6)20-28(37)23-13-9-7-10-14-23/h7,9-10,13-14,21-22,24-25H,8,11-12,15-20H2,1-6H3,(H,33,40)/t22-,24-,25+/m0/s1
InChIKeyASCCQZOEXGGAKY-ZKMPZPQNSA-N
XLogP4.59
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-benzyl-N-[(2S,5S)-10-morpholin-4-yl-3,6,7,10-tetraoxo-5-propan-2-yldecan-2-yl]-4-oxo-4-phenylbutanamide
CID 149030050
(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide
CID 148574220
N-[(2R,3S)-3-methyl-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pentan-2-yl]benzamide
CID 39948471
3-[(2-methyl-1-phenylpropyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78860650
(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide
CID 158837427
N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea
CID 52810285
2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone
CID 162075067
(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide
CID 147815570
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2-phenacylsulfanylacetamide
CID 51101270
benzyl N-[(2S)-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propan-2-yl]carbamate
CID 18157233

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide?
The IUPAC name of (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide (CID 147001363) is (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide?
The canonical SMILES for (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide is CC(C)[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)CCC(=O)N1CCCCC1.
What is the InChIKey of (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide?
The InChIKey is ASCCQZOEXGGAKY-ZKMPZPQNSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-21(2)24(30(39)26(35)15-16-29(38)34-17-11-8-12-18-34)19-27(36)22(3)33-31(40)25(32(4,5)6)20-28(37)23-13-9-7-10-14-23/h7,9-10,13-14,21-22,24-25H,8,11-12,15-20H2,1-6H3,(H,33,40)/t22-,24-,25+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide?
(2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide has a molecular weight of 554.73 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide is sourced from PubChem (CID 147001363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).