N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide

C21H33N3O3 — CID 71129878

IUPACN-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide
SMILESCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=CCC=CN1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C21H33N3O3/c1-14(25)18(21(2,3)4)24-20(27)17(15-10-6-5-7-11-15)23-19(26)16-12-8-9-13-22-16/h9,12-13,15,17-18,22H,5-8,10-11H2,1-4H3,(H,23,26)(H,24,27)/t17-,18+/m0/s1
InChIKeyNSWKHAJYYHLQFA-ZWKOTPCHSA-N
MW375.51 g/mol
LogP2.56
Rot. Bonds6

About N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide (PubChem CID 71129878) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide
PubChem CID71129878
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC NameN-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide
SMILESCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=CCC=CN1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C21H33N3O3/c1-14(25)18(21(2,3)4)24-20(27)17(15-10-6-5-7-11-15)23-19(26)16-12-8-9-13-22-16/h9,12-13,15,17-18,22H,5-8,10-11H2,1-4H3,(H,23,26)(H,24,27)/t17-,18+/m0/s1
InChIKeyNSWKHAJYYHLQFA-ZWKOTPCHSA-N
XLogP2.56
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide (CID 71129878) is N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide is CC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=CCC=CN1)C1CCCCC1)C(C)(C)C.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide?
The InChIKey is NSWKHAJYYHLQFA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-14(25)18(21(2,3)4)24-20(27)17(15-10-6-5-7-11-15)23-19(26)16-12-8-9-13-22-16/h9,12-13,15,17-18,22H,5-8,10-11H2,1-4H3,(H,23,26)(H,24,27)/t17-,18+/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide?
N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-2-oxoethyl]-1,4-dihydropyridine-2-carboxamide is sourced from PubChem (CID 71129878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).