(2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide

C23H35N3O5 — CID 143154119

IUPAC(2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide
SMILESC=CC(CCC)C(=O)NCCCNC(=O)[C@H](O)[C@@H](O)C(=O)N(C)CCc1ccccc1
InChIInChI=1S/C23H35N3O5/c1-4-10-18(5-2)21(29)24-14-9-15-25-22(30)19(27)20(28)23(31)26(3)16-13-17-11-7-6-8-12-17/h5-8,11-12,18-20,27-28H,2,4,9-10,13-16H2,1,3H3,(H,24,29)(H,25,30)/t18?,19-,20-/m1/s1
InChIKeyGGLBLNZZJXBLRW-FXJNCMGBSA-N
MW433.55 g/mol
LogP0.63
Rot. Bonds14

About (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide

(2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide (PubChem CID 143154119) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide
PubChem CID143154119
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name(2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide
SMILESC=CC(CCC)C(=O)NCCCNC(=O)[C@H](O)[C@@H](O)C(=O)N(C)CCc1ccccc1
InChIInChI=1S/C23H35N3O5/c1-4-10-18(5-2)21(29)24-14-9-15-25-22(30)19(27)20(28)23(31)26(3)16-13-17-11-7-6-8-12-17/h5-8,11-12,18-20,27-28H,2,4,9-10,13-16H2,1,3H3,(H,24,29)(H,25,30)/t18?,19-,20-/m1/s1
InChIKeyGGLBLNZZJXBLRW-FXJNCMGBSA-N
XLogP0.63
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-dihydroxy-N-methyl-N-(2-phenylethyl)-N'-(2-thiophen-2-ylethyl)butanediamide
CID 46230364
(2R,3R)-N-[(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide
CID 70931063
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
1-methyl-1-(2-phenylethyl)-3-prop-2-enylurea
CID 71940977
2-amino-N-butyl-N-methyl-4-phenylbutanamide
CID 114924840
3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
(2S)-2-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 104984289
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
3-amino-2-hydroxy-N-methyl-N-(2-phenylethyl)propanamide
CID 115180819
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247
N-methyl-N-(2-phenylethyl)-2-sulfanylpropanamide
CID 107031339
2-[3-[methyl(2-phenylethyl)carbamoyl]phenyl]pentanoic acid
CID 141080062

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide?
The IUPAC name of (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide (CID 143154119) is (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide.
What is the SMILES notation for (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide?
The canonical SMILES for (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide is C=CC(CCC)C(=O)NCCCNC(=O)[C@H](O)[C@@H](O)C(=O)N(C)CCc1ccccc1.
What is the InChIKey of (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide?
The InChIKey is GGLBLNZZJXBLRW-FXJNCMGBSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-4-10-18(5-2)21(29)24-14-9-15-25-22(30)19(27)20(28)23(31)26(3)16-13-17-11-7-6-8-12-17/h5-8,11-12,18-20,27-28H,2,4,9-10,13-16H2,1,3H3,(H,24,29)(H,25,30)/t18?,19-,20-/m1/s1.
What are the key properties of (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide?
(2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide has a molecular weight of 433.55 g/mol, XLogP of 0.63, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[3-(2-ethenylpentanoylamino)propyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide is sourced from PubChem (CID 143154119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).