(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide

C30H41N3O5 — CID 148574220

IUPAC(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide
SMILESCC(C)[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)CCc1nccn1C
InChIInChI=1S/C30H41N3O5/c1-19(2)22(28(37)24(34)13-14-27-31-15-16-33(27)7)17-25(35)20(3)32-29(38)23(30(4,5)6)18-26(36)21-11-9-8-10-12-21/h8-12,15-16,19-20,22-23H,13-14,17-18H2,1-7H3,(H,32,38)/t20-,22-,23+/m0/s1
InChIKeyMXLVHYKVYBFRAP-ACIOBRDBSA-N
MW523.67 g/mol
LogP4.16
Rot. Bonds14

About (2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide

(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide (PubChem CID 148574220) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide
PubChem CID148574220
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Name(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide
SMILESCC(C)[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)CCc1nccn1C
InChIInChI=1S/C30H41N3O5/c1-19(2)22(28(37)24(34)13-14-27-31-15-16-33(27)7)17-25(35)20(3)32-29(38)23(30(4,5)6)18-26(36)21-11-9-8-10-12-21/h8-12,15-16,19-20,22-23H,13-14,17-18H2,1-7H3,(H,32,38)/t20-,22-,23+/m0/s1
InChIKeyMXLVHYKVYBFRAP-ACIOBRDBSA-N
XLogP4.16
TPSA115.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide
CID 161111289
(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
(2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid
CID 157259744
2-methyl-4-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 114528615
(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
5-methyl-1-(1-methylimidazol-2-yl)-4-phenylheptan-3-one
CID 115811755
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide
CID 161251890
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-2-amine
CID 61213282
2,3-dimethyl-5-(1-methylimidazol-2-yl)pentanoic acid
CID 114532954
3,3-dimethyl-2-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylbutan-1-amine
CID 114531574

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide?
The IUPAC name of (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) is (2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide?
The canonical SMILES for (2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide 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)CCc1nccn1C.
What is the InChIKey of (2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide?
The InChIKey is MXLVHYKVYBFRAP-ACIOBRDBSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-19(2)22(28(37)24(34)13-14-27-31-15-16-33(27)7)17-25(35)20(3)32-29(38)23(30(4,5)6)18-26(36)21-11-9-8-10-12-21/h8-12,15-16,19-20,22-23H,13-14,17-18H2,1-7H3,(H,32,38)/t20-,22-,23+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide?
(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide has a molecular weight of 523.67 g/mol, XLogP of 4.16, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide is sourced from PubChem (CID 148574220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).