(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide

C23H37N3O4 — CID 158153804

IUPAC(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide
SMILESCNCC(Cc1ccccc1)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O
InChIInChI=1S/C23H37N3O4/c1-15(2)22(29)20(10-11-24)26-23(30)19(16(3)27)13-21(28)18(14-25-4)12-17-8-6-5-7-9-17/h5-9,15-16,18-20,25,27H,10-14,24H2,1-4H3,(H,26,30)/t16-,18?,19-,20-/m0/s1
InChIKeyFVLDHBSRZZVRHM-ZCGPSCNVSA-N
MW419.57 g/mol
LogP1.08
Rot. Bonds14

About (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide

(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide (PubChem CID 158153804) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide
PubChem CID158153804
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide
SMILESCNCC(Cc1ccccc1)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O
InChIInChI=1S/C23H37N3O4/c1-15(2)22(29)20(10-11-24)26-23(30)19(16(3)27)13-21(28)18(14-25-4)12-17-8-6-5-7-9-17/h5-9,15-16,18-20,25,27H,10-14,24H2,1-4H3,(H,26,30)/t16-,18?,19-,20-/m0/s1
InChIKeyFVLDHBSRZZVRHM-ZCGPSCNVSA-N
XLogP1.08
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
CID 160674900
(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]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide
CID 147474928
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide
CID 157109790
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
(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
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)-3-phenyl-2-(propan-2-ylamino)propanamide
CID 171756988
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 134219531
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
4-amino-2-methyl-N-(4-phenylbutan-2-yl)butanamide
CID 80543602
(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
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide?
The IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide (CID 158153804) is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide?
The canonical SMILES for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide is CNCC(Cc1ccccc1)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O.
What is the InChIKey of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide?
The InChIKey is FVLDHBSRZZVRHM-ZCGPSCNVSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-15(2)22(29)20(10-11-24)26-23(30)19(16(3)27)13-21(28)18(14-25-4)12-17-8-6-5-7-9-17/h5-9,15-16,18-20,25,27H,10-14,24H2,1-4H3,(H,26,30)/t16-,18?,19-,20-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide?
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide has a molecular weight of 419.57 g/mol, XLogP of 1.08, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide is sourced from PubChem (CID 158153804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).