(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide

C17H32N4O4 — CID 122467369

IUPAC(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide
SMILESCC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)C1CCCCC1)C(C)O
InChIInChI=1S/C17H32N4O4/c1-10(22)13(8-9-18)20-17(25)15(11(2)23)21-16(24)14(19)12-6-4-3-5-7-12/h11-15,23H,3-9,18-19H2,1-2H3,(H,20,25)(H,21,24)/t11?,13-,14+,15-/m0/s1
InChIKeyQTOXAGSOYDZGQF-FBAPMCOASA-N
MW356.47 g/mol
LogP-0.82
Rot. Bonds9

About (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide

(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide (PubChem CID 122467369) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide
PubChem CID122467369
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Name(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide
SMILESCC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)C1CCCCC1)C(C)O
InChIInChI=1S/C17H32N4O4/c1-10(22)13(8-9-18)20-17(25)15(11(2)23)21-16(24)14(19)12-6-4-3-5-7-12/h11-15,23H,3-9,18-19H2,1-2H3,(H,20,25)(H,21,24)/t11?,13-,14+,15-/m0/s1
InChIKeyQTOXAGSOYDZGQF-FBAPMCOASA-N
XLogP-0.82
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 139469331
(3R)-N-[(2S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 122467366
(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175902010
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
CID 126679555
(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
CID 134219614
(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-hydrazinylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid
CID 175773710
(1S)-1-amino-1-cyclohexylpropan-2-one
CID 59946338
1-amino-1-cycloheptylpropan-2-one
CID 54549167
(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 139469267
2-amino-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 139469246
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)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxypropanoic acid
CID 175901821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide?
The IUPAC name of (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide (CID 122467369) is (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide is CC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)C1CCCCC1)C(C)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide?
The InChIKey is QTOXAGSOYDZGQF-FBAPMCOASA-N. The full InChI is InChI=1S/C17H32N4O4/c1-10(22)13(8-9-18)20-17(25)15(11(2)23)21-16(24)14(19)12-6-4-3-5-7-12/h11-15,23H,3-9,18-19H2,1-2H3,(H,20,25)(H,21,24)/t11?,13-,14+,15-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide?
(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide has a molecular weight of 356.47 g/mol, XLogP of -0.82, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide is sourced from PubChem (CID 122467369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).