(2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide

C22H31N3O2 — CID 67977438

IUPAC(2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide
SMILESC[C@H](NC(C=CC(=O)N1Cc2ccccc2C1)CC1CCCCC1)C(N)=O
InChIInChI=1S/C22H31N3O2/c1-16(22(23)27)24-20(13-17-7-3-2-4-8-17)11-12-21(26)25-14-18-9-5-6-10-19(18)15-25/h5-6,9-12,16-17,20,24H,2-4,7-8,13-15H2,1H3,(H2,23,27)/t16-,20?/m0/s1
InChIKeyXZBCFSQDCKSBOM-DJZRFWRSSA-N
MW369.51 g/mol
LogP2.89
Rot. Bonds7

About (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide

(2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide (PubChem CID 67977438) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide
PubChem CID67977438
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide
SMILESC[C@H](NC(C=CC(=O)N1Cc2ccccc2C1)CC1CCCCC1)C(N)=O
InChIInChI=1S/C22H31N3O2/c1-16(22(23)27)24-20(13-17-7-3-2-4-8-17)11-12-21(26)25-14-18-9-5-6-10-19(18)15-25/h5-6,9-12,16-17,20,24H,2-4,7-8,13-15H2,1H3,(H2,23,27)/t16-,20?/m0/s1
InChIKeyXZBCFSQDCKSBOM-DJZRFWRSSA-N
XLogP2.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide
CID 67772920
N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 77352506
(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide
CID 67771958
(2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid
CID 67774222
2-amino-N-[1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]propanamide
CID 77352358
2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
CID 77352401
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(1,3-dihydroisoindol-2-yl)-4-ethylhex-2-ene-1,6-dione
CID 160601167
(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione
CID 159171465
(2R)-2-[[(2R)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-2-phenylacetic acid
CID 140552299
2-(cyclohexylmethylamino)propanamide
CID 43216154
(2S)-2-amino-N-[(E,4S)-1-(1,3-dihydroisoindol-2-yl)-6,6-dimethyl-1-oxohept-2-en-4-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 67773469
(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)oct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 161353608

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide (CID 67977438) is (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide is C[C@H](NC(C=CC(=O)N1Cc2ccccc2C1)CC1CCCCC1)C(N)=O.
What is the InChIKey of (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide?
The InChIKey is XZBCFSQDCKSBOM-DJZRFWRSSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16(22(23)27)24-20(13-17-7-3-2-4-8-17)11-12-21(26)25-14-18-9-5-6-10-19(18)15-25/h5-6,9-12,16-17,20,24H,2-4,7-8,13-15H2,1H3,(H2,23,27)/t16-,20?/m0/s1.
What are the key properties of (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide?
(2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide has a molecular weight of 369.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide is sourced from PubChem (CID 67977438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).