(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide

C21H41N3O4 — CID 160674900

IUPAC(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
SMILESCC(C)CCC(CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)C(C)O
InChIInChI=1S/C21H41N3O4/c1-13(2)6-7-16(8-10-22)19(26)12-17(15(5)25)21(28)24-18(9-11-23)20(27)14(3)4/h13-18,25H,6-12,22-23H2,1-5H3,(H,24,28)/t15?,16?,17-,18-/m0/s1
InChIKeyRNKFGMULQAATSS-FOIPXRHGSA-N
MW399.58 g/mol
LogP1.40
Rot. Bonds15

About (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide

(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide (PubChem CID 160674900) has the molecular formula C21H41N3O4 and a molecular weight of 399.58 g/mol. Its IUPAC name is (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide.

Molecular Properties

Compound Name(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
PubChem CID160674900
Molecular FormulaC21H41N3O4
Molecular Weight399.58 g/mol
Exact Mass399.31
IUPAC Name(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
SMILESCC(C)CCC(CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)C(C)O
InChIInChI=1S/C21H41N3O4/c1-13(2)6-7-16(8-10-22)19(26)12-17(15(5)25)21(28)24-18(9-11-23)20(27)14(3)4/h13-18,25H,6-12,22-23H2,1-5H3,(H,24,28)/t15?,16?,17-,18-/m0/s1
InChIKeyRNKFGMULQAATSS-FOIPXRHGSA-N
XLogP1.40
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide
CID 134219365
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide
CID 158153804
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide
CID 157346241
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide
CID 158185680
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(1R,3R)-3-octylcyclohexyl]-4-oxobutanamide
CID 160726425
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide
CID 160726427
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide
CID 157109790
(2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide
CID 147640199
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide
CID 157232311
2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
CID 126693578
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
CID 126694000
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 134219531

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide?
The IUPAC name of (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide (CID 160674900) is (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide.
What is the SMILES notation for (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide?
The canonical SMILES for (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide is CC(C)CCC(CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)C(C)O.
What is the InChIKey of (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide?
The InChIKey is RNKFGMULQAATSS-FOIPXRHGSA-N. The full InChI is InChI=1S/C21H41N3O4/c1-13(2)6-7-16(8-10-22)19(26)12-17(15(5)25)21(28)24-18(9-11-23)20(27)14(3)4/h13-18,25H,6-12,22-23H2,1-5H3,(H,24,28)/t15?,16?,17-,18-/m0/s1.
What are the key properties of (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide?
(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide has a molecular weight of 399.58 g/mol, XLogP of 1.40, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide is sourced from PubChem (CID 160674900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).