N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide

C25H28N4O3 — CID 56993892

IUPACN-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@H](C=CC=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H28N4O3/c1-3-17(2)23(29-24(31)22-12-6-7-13-26-22)25(32)28-19(9-8-14-30)15-18-16-27-21-11-5-4-10-20(18)21/h4-14,16-17,19,23,27H,3,15H2,1-2H3,(H,28,32)(H,29,31)/t17-,19+,23-/m0/s1
InChIKeyZHIJYXRKUQWCLL-GWJPWWOOSA-N
MW432.52 g/mol
LogP3.19
Rot. Bonds10

About N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide

N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide (PubChem CID 56993892) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
PubChem CID56993892
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@H](C=CC=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H28N4O3/c1-3-17(2)23(29-24(31)22-12-6-7-13-26-22)25(32)28-19(9-8-14-30)15-18-16-27-21-11-5-4-10-20(18)21/h4-14,16-17,19,23,27H,3,15H2,1-2H3,(H,28,32)(H,29,31)/t17-,19+,23-/m0/s1
InChIKeyZHIJYXRKUQWCLL-GWJPWWOOSA-N
XLogP3.19
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

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
(2S,3R)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamoylamino)pentanamide
CID 100924806
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 102051767
(2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide
CID 56671669
(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
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 54557379
(2R,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054092
(2R,3R)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054086
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
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145456454
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide (CID 56993892) is N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@H](C=CC=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?
The InChIKey is ZHIJYXRKUQWCLL-GWJPWWOOSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-17(2)23(29-24(31)22-12-6-7-13-26-22)25(32)28-19(9-8-14-30)15-18-16-27-21-11-5-4-10-20(18)21/h4-14,16-17,19,23,27H,3,15H2,1-2H3,(H,28,32)(H,29,31)/t17-,19+,23-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?
N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 56993892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).