(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide

C25H29N3O2 — CID 67771958

IUPAC(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide
SMILESN[C@H](C(=O)N[C@H](C=CC(=O)N1Cc2ccccc2C1)CCc1ccccc1)C1CC1
InChIInChI=1S/C25H29N3O2/c26-24(19-11-12-19)25(30)27-22(13-10-18-6-2-1-3-7-18)14-15-23(29)28-16-20-8-4-5-9-21(20)17-28/h1-9,14-15,19,22,24H,10-13,16-17,26H2,(H,27,30)/t22-,24-/m0/s1
InChIKeySKXNAHDZMFKAFA-UPVQGACJSA-N
MW403.53 g/mol
LogP2.94
Rot. Bonds8

About (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide

(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide (PubChem CID 67771958) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide
PubChem CID67771958
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide
SMILESN[C@H](C(=O)N[C@H](C=CC(=O)N1Cc2ccccc2C1)CCc1ccccc1)C1CC1
InChIInChI=1S/C25H29N3O2/c26-24(19-11-12-19)25(30)27-22(13-10-18-6-2-1-3-7-18)14-15-23(29)28-16-20-8-4-5-9-21(20)17-28/h1-9,14-15,19,22,24H,10-13,16-17,26H2,(H,27,30)/t22-,24-/m0/s1
InChIKeySKXNAHDZMFKAFA-UPVQGACJSA-N
XLogP2.94
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.94
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

2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
CID 77352401
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
(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
(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
CID 67772432
N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 77352506
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
(2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide
CID 67977438
2-amino-2-(oxan-4-yl)-N-(4-phenylbutan-2-yl)acetamide;hydrochloride
CID 120782923
2-amino-N-[1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]propanamide
CID 77352358
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67775138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide?
The IUPAC name of (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide (CID 67771958) is (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide.
What is the SMILES notation for (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide?
The canonical SMILES for (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide is N[C@H](C(=O)N[C@H](C=CC(=O)N1Cc2ccccc2C1)CCc1ccccc1)C1CC1.
What is the InChIKey of (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide?
The InChIKey is SKXNAHDZMFKAFA-UPVQGACJSA-N. The full InChI is InChI=1S/C25H29N3O2/c26-24(19-11-12-19)25(30)27-22(13-10-18-6-2-1-3-7-18)14-15-23(29)28-16-20-8-4-5-9-21(20)17-28/h1-9,14-15,19,22,24H,10-13,16-17,26H2,(H,27,30)/t22-,24-/m0/s1.
What are the key properties of (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide?
(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide has a molecular weight of 403.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide is sourced from PubChem (CID 67771958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).