2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide

C26H40N4O2 — CID 38028459

IUPAC2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC1=C[C@@H](CNC(=O)NC2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1
InChIInChI=1S/C26H40N4O2/c1-18(2)24-13-21(14-25(31)28-16-20-8-7-11-27-15-20)19(3)12-22(24)17-29-26(32)30-23-9-5-4-6-10-23/h7-8,11-12,15,18,21-24H,4-6,9-10,13-14,16-17H2,1-3H3,(H,28,31)(H2,29,30,32)/t21-,22-,24-/m0/s1
InChIKeyJTTPSRQRBBOCDL-FIXSFTCYSA-N
MW440.63 g/mol
LogP4.57
Rot. Bonds8

About 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 38028459) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID38028459
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC1=C[C@@H](CNC(=O)NC2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1
InChIInChI=1S/C26H40N4O2/c1-18(2)24-13-21(14-25(31)28-16-20-8-7-11-27-15-20)19(3)12-22(24)17-29-26(32)30-23-9-5-4-6-10-23/h7-8,11-12,15,18,21-24H,4-6,9-10,13-14,16-17H2,1-3H3,(H,28,31)(H2,29,30,32)/t21-,22-,24-/m0/s1
InChIKeyJTTPSRQRBBOCDL-FIXSFTCYSA-N
XLogP4.57
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348870
N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38029234
2-[3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 74735286
N-[2-(cyclohexylcarbamoylamino)ethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113055342
1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 38030698
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
3-(cyclopentylamino)-N-(pyridin-3-ylmethyl)propanamide
CID 109013619
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 38030043
cis-(1R,3S)-3-(pyridin-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324252
N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide
CID 38027188
2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027639
1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049429

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 38028459) is 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide is CC1=C[C@@H](CNC(=O)NC2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is JTTPSRQRBBOCDL-FIXSFTCYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-18(2)24-13-21(14-25(31)28-16-20-8-7-11-27-15-20)19(3)12-22(24)17-29-26(32)30-23-9-5-4-6-10-23/h7-8,11-12,15,18,21-24H,4-6,9-10,13-14,16-17H2,1-3H3,(H,28,31)(H2,29,30,32)/t21-,22-,24-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 440.63 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 38028459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).