(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide

C24H34N2O5 — CID 57042918

IUPAC(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
SMILESC=CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C)[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C24H34N2O5/c1-8-12-17(18-22(29)31-24(6,7)30-18)20(27)26-19(23(3,4)5)21(28)25-15(2)16-13-10-9-11-14-16/h8-11,13-15,17-19H,1,12H2,2-7H3,(H,25,28)(H,26,27)/t15-,17-,18+,19-/m1/s1
InChIKeyXSWFTOYYJBQRBN-OQIJWPOYSA-N
MW430.55 g/mol
LogP3.27
Rot. Bonds8

About (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide

(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 57042918) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
PubChem CID57042918
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
SMILESC=CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C)[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C24H34N2O5/c1-8-12-17(18-22(29)31-24(6,7)30-18)20(27)26-19(23(3,4)5)21(28)25-15(2)16-13-10-9-11-14-16/h8-11,13-15,17-19H,1,12H2,2-7H3,(H,25,28)(H,26,27)/t15-,17-,18+,19-/m1/s1
InChIKeyXSWFTOYYJBQRBN-OQIJWPOYSA-N
XLogP3.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[4-(3-methoxyphenyl)-3-methylphenyl]pentanoyl]amino]-3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 22950051
2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide
CID 22950045
3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide
CID 22950012
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoic acid
CID 59875758
(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-3,3-dimethylbutanamide
CID 59875762
2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide
CID 18319179
(3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide
CID 139903087
(2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[(1S)-2,2-dimethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)propyl]-4-methylpentanamide
CID 67094553
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
2,2-dimethyl-N-(1-phenylethyl)pent-4-enamide
CID 71378994
(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide (CID 57042918) is (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide is C=CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C)[C@@H]1OC(C)(C)OC1=O.
What is the InChIKey of (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide?
The InChIKey is XSWFTOYYJBQRBN-OQIJWPOYSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-8-12-17(18-22(29)31-24(6,7)30-18)20(27)26-19(23(3,4)5)21(28)25-15(2)16-13-10-9-11-14-16/h8-11,13-15,17-19H,1,12H2,2-7H3,(H,25,28)(H,26,27)/t15-,17-,18+,19-/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide?
(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 430.55 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 57042918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).