(2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide

C23H28N4O3 — CID 67680292

IUPAC(2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)C(=O)c1ccccn1
InChIInChI=1S/C23H28N4O3/c1-3-14(2)20(24)23(30)27-19(22(29)21(28)18-10-6-7-11-25-18)12-15-13-26-17-9-5-4-8-16(15)17/h4-11,13-14,19-20,22,26,29H,3,12,24H2,1-2H3,(H,27,30)/t14-,19-,20-,22?/m0/s1
InChIKeyRCNQGHUALPRDNQ-AWYDMHGNSA-N
MW408.50 g/mol
LogP2.21
Rot. Bonds9

About (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide

(2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide (PubChem CID 67680292) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide
PubChem CID67680292
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)C(=O)c1ccccn1
InChIInChI=1S/C23H28N4O3/c1-3-14(2)20(24)23(30)27-19(22(29)21(28)18-10-6-7-11-25-18)12-15-13-26-17-9-5-4-8-16(15)17/h4-11,13-14,19-20,22,26,29H,3,12,24H2,1-2H3,(H,27,30)/t14-,19-,20-,22?/m0/s1
InChIKeyRCNQGHUALPRDNQ-AWYDMHGNSA-N
XLogP2.21
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 22701617
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18221927
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221933
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297753
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18298540
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18298412
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18295717
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502149
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18295677
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18749049

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide (CID 67680292) is (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)C(=O)c1ccccn1.
What is the InChIKey of (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide?
The InChIKey is RCNQGHUALPRDNQ-AWYDMHGNSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-14(2)20(24)23(30)27-19(22(29)21(28)18-10-6-7-11-25-18)12-15-13-26-17-9-5-4-8-16(15)17/h4-11,13-14,19-20,22,26,29H,3,12,24H2,1-2H3,(H,27,30)/t14-,19-,20-,22?/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide?
(2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide has a molecular weight of 408.50 g/mol, XLogP of 2.21, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 67680292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).