(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide

C18H28N4O2 — CID 110348870

IUPAC(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](NC(=O)NC1CCCCC1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H28N4O2/c1-13(2)16(17(23)20-12-14-7-6-10-19-11-14)22-18(24)21-15-8-4-3-5-9-15/h6-7,10-11,13,15-16H,3-5,8-9,12H2,1-2H3,(H,20,23)(H2,21,22,24)/t16-/m0/s1
InChIKeySUFWEVWPIQNYIC-INIZCTEOSA-N
MW332.45 g/mol
LogP2.35
Rot. Bonds6

About (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide

(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 110348870) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID110348870
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](NC(=O)NC1CCCCC1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H28N4O2/c1-13(2)16(17(23)20-12-14-7-6-10-19-11-14)22-18(24)21-15-8-4-3-5-9-15/h6-7,10-11,13,15-16H,3-5,8-9,12H2,1-2H3,(H,20,23)(H2,21,22,24)/t16-/m0/s1
InChIKeySUFWEVWPIQNYIC-INIZCTEOSA-N
XLogP2.35
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348871
N-benzyl-2-(cyclohexylcarbamoylamino)propanamide
CID 60573206
N-[2-(cyclohexylcarbamoylamino)ethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113055342
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51127851
(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52514569
(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348899
N-cyclopentyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 51085606
2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 38028459
(2R)-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52508769
4-methyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]cyclohexane-1-carboxamide
CID 3239858
2-(2-aminoethyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 112515558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide (CID 110348870) is (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide is CC(C)[C@H](NC(=O)NC1CCCCC1)C(=O)NCc1cccnc1.
What is the InChIKey of (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is SUFWEVWPIQNYIC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13(2)16(17(23)20-12-14-7-6-10-19-11-14)22-18(24)21-15-8-4-3-5-9-15/h6-7,10-11,13,15-16H,3-5,8-9,12H2,1-2H3,(H,20,23)(H2,21,22,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 332.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 110348870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).