(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide

C22H26N4O2 — CID 23383129

IUPAC(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide
SMILESN#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H26N4O2/c23-12-13-24-21(27)20(14-16-6-2-1-3-7-16)26-22(28)25-19-11-10-17-8-4-5-9-18(17)15-19/h4-5,8-11,15-16,20H,1-3,6-7,13-14H2,(H,24,27)(H2,25,26,28)/t20-/m0/s1
InChIKeyUVAMZCQZKDMIBZ-FQEVSTJZSA-N
MW378.48 g/mol
LogP3.94
Rot. Bonds6

About (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide

(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide (PubChem CID 23383129) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide
PubChem CID23383129
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide
SMILESN#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H26N4O2/c23-12-13-24-21(27)20(14-16-6-2-1-3-7-16)26-22(28)25-19-11-10-17-8-4-5-9-18(17)15-19/h4-5,8-11,15-16,20H,1-3,6-7,13-14H2,(H,24,27)(H2,25,26,28)/t20-/m0/s1
InChIKeyUVAMZCQZKDMIBZ-FQEVSTJZSA-N
XLogP3.94
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide (CID 23383129) is (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide is N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide?
The InChIKey is UVAMZCQZKDMIBZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2/c23-12-13-24-21(27)20(14-16-6-2-1-3-7-16)26-22(28)25-19-11-10-17-8-4-5-9-18(17)15-19/h4-5,8-11,15-16,20H,1-3,6-7,13-14H2,(H,24,27)(H2,25,26,28)/t20-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide?
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide has a molecular weight of 378.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide is sourced from PubChem (CID 23383129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).