(2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one

C26H39NO2 — CID 155903268

IUPAC(2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
SMILESC/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@H]2[C@@H]1C(=O)C1=C[C@H](CC(C)C)NC1=O
InChIInChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,19,21-23H,9-11,13H2,1-7H3,(H,27,29)/b17-8+/t16-,19+,21+,22-,23+,26+/m1/s1
InChIKeyDBHUBRADIOMJGQ-YMBOSVBOSA-N
MW397.60 g/mol
LogP5.63
Rot. Bonds5

About (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one

(2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one (PubChem CID 155903268) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
PubChem CID155903268
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
SMILESC/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@H]2[C@@H]1C(=O)C1=C[C@H](CC(C)C)NC1=O
InChIInChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,19,21-23H,9-11,13H2,1-7H3,(H,27,29)/b17-8+/t16-,19+,21+,22-,23+,26+/m1/s1
InChIKeyDBHUBRADIOMJGQ-YMBOSVBOSA-N
XLogP5.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

epipachysamine-E-5-en-4-one
CID 44587247
(E)-N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 44358068
(E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 44358110
17 Beta-acetamidoandrost-4-en-3-one
CID 222043
Myceliothermophin E
CID 23629538
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide
CID 56659799
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide
CID 56683599
(Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 10717885
(Z)-N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 10741795
Aspochalasin Z
CID 101363439
N-[(3S,10R,13S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
CID 54612859
N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
CID 52941926

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one (CID 155903268) is (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one is C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@H]2[C@@H]1C(=O)C1=C[C@H](CC(C)C)NC1=O.
What is the InChIKey of (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
The InChIKey is DBHUBRADIOMJGQ-YMBOSVBOSA-N. The full InChI is InChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,19,21-23H,9-11,13H2,1-7H3,(H,27,29)/b17-8+/t16-,19+,21+,22-,23+,26+/m1/s1.
What are the key properties of (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
(2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one has a molecular weight of 397.60 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 155903268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).