2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid

C28H48N2O4 — CID 174269749

IUPAC2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCC1CCC2C3C(O)CC4CNCCC4(C)C3CCC12C)C(=O)O
InChIInChI=1S/C28H48N2O4/c1-5-17(2)25(26(33)34)30-23(32)8-6-7-18-9-10-20-24-21(11-12-27(18,20)3)28(4)13-14-29-16-19(28)15-22(24)31/h17-22,24-25,29,31H,5-16H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyHWZSYLALSFVGRK-UHFFFAOYSA-N
MW476.70 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid

2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid (PubChem CID 174269749) has the molecular formula C28H48N2O4 and a molecular weight of 476.70 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid
PubChem CID174269749
Molecular FormulaC28H48N2O4
Molecular Weight476.70 g/mol
Exact Mass476.36
IUPAC Name2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCC1CCC2C3C(O)CC4CNCCC4(C)C3CCC12C)C(=O)O
InChIInChI=1S/C28H48N2O4/c1-5-17(2)25(26(33)34)30-23(32)8-6-7-18-9-10-20-24-21(11-12-27(18,20)3)28(4)13-14-29-16-19(28)15-22(24)31/h17-22,24-25,29,31H,5-16H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyHWZSYLALSFVGRK-UHFFFAOYSA-N
XLogP4.21
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid with MolForge

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Related Compounds

5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide
CID 174269798
4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 170607002
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
[4-[(3R,7S,8S,9S,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]methanesulfonic acid
CID 130436286
2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid
CID 170606981
2-[4-[(8S,9R,13R,17S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]ethanesulfonic acid
CID 121245681
(2S,3S)-3-methyl-2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoic acid
CID 171116559
methyl 3-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 130196937
(2S)-2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoic acid
CID 174176608
2-[4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methylpentanoic acid
CID 163181075
tert-butyl 4-[(4S)-4-hydroxy-7,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]butanoate
CID 174268986
2-[4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylpentanoic acid
CID 174210715

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid (CID 174269749) is 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCCC1CCC2C3C(O)CC4CNCCC4(C)C3CCC12C)C(=O)O.
What is the InChIKey of 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid?
The InChIKey is HWZSYLALSFVGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O4/c1-5-17(2)25(26(33)34)30-23(32)8-6-7-18-9-10-20-24-21(11-12-27(18,20)3)28(4)13-14-29-16-19(28)15-22(24)31/h17-22,24-25,29,31H,5-16H2,1-4H3,(H,30,32)(H,33,34).
What are the key properties of 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid?
2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid has a molecular weight of 476.70 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 174269749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).