N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide

C26H33N3O4 — CID 56634715

IUPACN-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccncc1)C(=O)N[C@@H](C(C)C)C(O)C1C(=O)C1c1ccccc1
InChIInChI=1S/C26H33N3O4/c1-15(2)14-19(28-25(32)18-10-12-27-13-11-18)26(33)29-22(16(3)4)24(31)21-20(23(21)30)17-8-6-5-7-9-17/h5-13,15-16,19-22,24,31H,14H2,1-4H3,(H,28,32)(H,29,33)/t19-,20?,21?,22-,24?/m0/s1
InChIKeyCQJGEGVAFMGSNG-SDEYRBGJSA-N
MW451.57 g/mol
LogP2.71
Rot. Bonds10

About N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide

N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide (PubChem CID 56634715) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
PubChem CID56634715
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccncc1)C(=O)N[C@@H](C(C)C)C(O)C1C(=O)C1c1ccccc1
InChIInChI=1S/C26H33N3O4/c1-15(2)14-19(28-25(32)18-10-12-27-13-11-18)26(33)29-22(16(3)4)24(31)21-20(23(21)30)17-8-6-5-7-9-17/h5-13,15-16,19-22,24,31H,14H2,1-4H3,(H,28,32)(H,29,33)/t19-,20?,21?,22-,24?/m0/s1
InChIKeyCQJGEGVAFMGSNG-SDEYRBGJSA-N
XLogP2.71
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 56618388
(2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide
CID 56629694
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate
CID 57294781
N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 118066536
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
2-[[3-(2-methylphenyl)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoic acid
CID 77473548
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-benzamido-4-methylpentanoic acid;platinum(4+);2-pyridin-2-ylpyridine;hydrate
CID 51041763
N-[(2R)-1,1,1-trideuterio-4-methylpentan-2-yl]benzamide
CID 176730302

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide (CID 56634715) is N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide is CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)N[C@@H](C(C)C)C(O)C1C(=O)C1c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide?
The InChIKey is CQJGEGVAFMGSNG-SDEYRBGJSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-15(2)14-19(28-25(32)18-10-12-27-13-11-18)26(33)29-22(16(3)4)24(31)21-20(23(21)30)17-8-6-5-7-9-17/h5-13,15-16,19-22,24,31H,14H2,1-4H3,(H,28,32)(H,29,33)/t19-,20?,21?,22-,24?/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide?
N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 56634715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).