1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione

C39H53NO3 — CID 89086983

IUPAC1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione
SMILESC=CCCC(=O)C(=C)C(CC=C)CC(=O)[C@H]1C(C(=O)[C@@H](NC(=C)CC(C)(C)C)C2Cc3ccccc3C2)C[C@@H]2C1C2(C)C
InChIInChI=1S/C39H53NO3/c1-10-12-18-32(41)25(4)26(15-11-2)21-33(42)34-30(22-31-35(34)39(31,8)9)37(43)36(40-24(3)23-38(5,6)7)29-19-27-16-13-14-17-28(27)20-29/h10-11,13-14,16-17,26,29-31,34-36,40H,1-4,12,15,18-23H2,5-9H3/t26?,30?,31-,34-,35?,36+/m1/s1
InChIKeyLBZJUECDOBGIBN-TUUSOHOSSA-N
MW583.86 g/mol
LogP8.03
Rot. Bonds16

About 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione

1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione (PubChem CID 89086983) has the molecular formula C39H53NO3 and a molecular weight of 583.86 g/mol. Its IUPAC name is 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione.

Molecular Properties

Compound Name1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione
PubChem CID89086983
Molecular FormulaC39H53NO3
Molecular Weight583.86 g/mol
Exact Mass583.40
IUPAC Name1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione
SMILESC=CCCC(=O)C(=C)C(CC=C)CC(=O)[C@H]1C(C(=O)[C@@H](NC(=C)CC(C)(C)C)C2Cc3ccccc3C2)C[C@@H]2C1C2(C)C
InChIInChI=1S/C39H53NO3/c1-10-12-18-32(41)25(4)26(15-11-2)21-33(42)34-30(22-31-35(34)39(31,8)9)37(43)36(40-24(3)23-38(5,6)7)29-19-27-16-13-14-17-28(27)20-29/h10-11,13-14,16-17,26,29-31,34-36,40H,1-4,12,15,18-23H2,5-9H3/t26?,30?,31-,34-,35?,36+/m1/s1
InChIKeyLBZJUECDOBGIBN-TUUSOHOSSA-N
XLogP8.03
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.86
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione with MolForge

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Related Compounds

1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione
CID 142109743
N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[2-(4-hydroxy-4-methyl-5-oxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 142110343
3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione
CID 142268412
tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate
CID 58769799
2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)-1-[2-[2-methylidene-3-(prop-2-enylamino)but-3-enyl]pyrrolidin-1-yl]ethanone
CID 143350895
5-[(1S,2R,3R,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 162302749
tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane
CID 123494593
5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide
CID 142110082
ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium
CID 158513323
tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate
CID 58769785
[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
CID 4133915
1-adamantyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58908583

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione?
The IUPAC name of 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione (CID 89086983) is 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione.
What is the SMILES notation for 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione?
The canonical SMILES for 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione is C=CCCC(=O)C(=C)C(CC=C)CC(=O)[C@H]1C(C(=O)[C@@H](NC(=C)CC(C)(C)C)C2Cc3ccccc3C2)C[C@@H]2C1C2(C)C.
What is the InChIKey of 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione?
The InChIKey is LBZJUECDOBGIBN-TUUSOHOSSA-N. The full InChI is InChI=1S/C39H53NO3/c1-10-12-18-32(41)25(4)26(15-11-2)21-33(42)34-30(22-31-35(34)39(31,8)9)37(43)36(40-24(3)23-38(5,6)7)29-19-27-16-13-14-17-28(27)20-29/h10-11,13-14,16-17,26,29-31,34-36,40H,1-4,12,15,18-23H2,5-9H3/t26?,30?,31-,34-,35?,36+/m1/s1.
What are the key properties of 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione?
1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione has a molecular weight of 583.86 g/mol, XLogP of 8.03, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione is sourced from PubChem (CID 89086983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).