(2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide

C27H33FN2O4 — CID 100559103

IUPAC(2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H33FN2O4/c1-19(27(32)29-22-8-3-2-4-9-22)30(18-21-7-5-6-10-23(21)28)26(31)14-12-20-11-13-24-25(17-20)34-16-15-33-24/h5-7,10-11,13,17,19,22H,2-4,8-9,12,14-16,18H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyYZWCMCHPVAVWKY-IBGZPJMESA-N
MW468.57 g/mol
LogP4.40
Rot. Bonds8

About (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide

(2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 100559103) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID100559103
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name(2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H33FN2O4/c1-19(27(32)29-22-8-3-2-4-9-22)30(18-21-7-5-6-10-23(21)28)26(31)14-12-20-11-13-24-25(17-20)34-16-15-33-24/h5-7,10-11,13,17,19,22H,2-4,8-9,12,14-16,18H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyYZWCMCHPVAVWKY-IBGZPJMESA-N
XLogP4.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559113
(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100611591
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 133198748
(2R)-N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100557363
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612817
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226115
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100554204
(2S)-N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559703
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100557416
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196165
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133261635
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide
CID 132624110

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide (CID 100559103) is (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is YZWCMCHPVAVWKY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-19(27(32)29-22-8-3-2-4-9-22)30(18-21-7-5-6-10-23(21)28)26(31)14-12-20-11-13-24-25(17-20)34-16-15-33-24/h5-7,10-11,13,17,19,22H,2-4,8-9,12,14-16,18H2,1H3,(H,29,32)/t19-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 468.57 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100559103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).