(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide

C24H32N4O3 — CID 169180597

IUPAC(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccncc1)C(C)=O
InChIInChI=1S/C24H32N4O3/c1-4-16(2)22(17(3)29)28-24(31)21(15-18-8-6-5-7-9-18)27-23(30)20(25)14-19-10-12-26-13-11-19/h5-13,16,20-22H,4,14-15,25H2,1-3H3,(H,27,30)(H,28,31)/t16-,20-,21-,22-/m0/s1
InChIKeyZFQKAEIFCXIARE-KPQYALRZSA-N
MW424.55 g/mol
LogP1.80
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide

(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide (PubChem CID 169180597) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide
PubChem CID169180597
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccncc1)C(C)=O
InChIInChI=1S/C24H32N4O3/c1-4-16(2)22(17(3)29)28-24(31)21(15-18-8-6-5-7-9-18)27-23(30)20(25)14-19-10-12-26-13-11-19/h5-13,16,20-22H,4,14-15,25H2,1-3H3,(H,27,30)(H,28,31)/t16-,20-,21-,22-/m0/s1
InChIKeyZFQKAEIFCXIARE-KPQYALRZSA-N
XLogP1.80
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide with MolForge

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Related Compounds

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18220007
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18247970
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18219234
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10306073
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19955261
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18223163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11542658
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
CID 10145852
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22655943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide (CID 169180597) is (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccncc1)C(C)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide?
The InChIKey is ZFQKAEIFCXIARE-KPQYALRZSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-4-16(2)22(17(3)29)28-24(31)21(15-18-8-6-5-7-9-18)27-23(30)20(25)14-19-10-12-26-13-11-19/h5-13,16,20-22H,4,14-15,25H2,1-3H3,(H,27,30)(H,28,31)/t16-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide?
(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide has a molecular weight of 424.55 g/mol, XLogP of 1.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 169180597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).