(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide

C24H29N3O2 — CID 67772432

IUPAC(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C=CC(=O)N1CCc2ccccc21)CCc1ccccc1
InChIInChI=1S/C24H29N3O2/c1-2-21(25)24(29)26-20(13-12-18-8-4-3-5-9-18)14-15-23(28)27-17-16-19-10-6-7-11-22(19)27/h3-11,14-15,20-21H,2,12-13,16-17,25H2,1H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyLWVLTPOWFCWXGE-SFTDATJTSA-N
MW391.52 g/mol
LogP2.99
Rot. Bonds8

About (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide

(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide (PubChem CID 67772432) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
PubChem CID67772432
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C=CC(=O)N1CCc2ccccc21)CCc1ccccc1
InChIInChI=1S/C24H29N3O2/c1-2-21(25)24(29)26-20(13-12-18-8-4-3-5-9-18)14-15-23(28)27-17-16-19-10-6-7-11-22(19)27/h3-11,14-15,20-21H,2,12-13,16-17,25H2,1H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyLWVLTPOWFCWXGE-SFTDATJTSA-N
XLogP2.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.99
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-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid
CID 67774164
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
(E,4R,7S)-7-amino-1-(2,3-dihydroindol-1-yl)-4-(2-phenylethyl)non-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 158497033
[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67773060
2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
CID 77352401
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10819586
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide
CID 67771958
2-amino-N-[1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]-3-methylbutanamide
CID 77352381
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 140583622
5-amino-1-(2,3-dihydroindol-1-yl)-4-hydroxy-7-phenylheptan-1-one
CID 123837849
(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
CID 67772748

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide (CID 67772432) is (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide is CC[C@H](N)C(=O)N[C@H](C=CC(=O)N1CCc2ccccc21)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide?
The InChIKey is LWVLTPOWFCWXGE-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-21(25)24(29)26-20(13-12-18-8-4-3-5-9-18)14-15-23(28)27-17-16-19-10-6-7-11-22(19)27/h3-11,14-15,20-21H,2,12-13,16-17,25H2,1H3,(H,26,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide?
(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide has a molecular weight of 391.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide is sourced from PubChem (CID 67772432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).