(2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide

C39H58N2O — CID 126599170

IUPAC(2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide
SMILESCc1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5CCCC5(NC(=O)N5CCC[C@H]5C)CC[C@]34C)C2(C)C)cc1
InChIInChI=1S/C39H58N2O/c1-26-12-14-28(15-13-26)29-18-21-36(5)32(35(29,3)4)19-22-38(7)33(36)17-16-30-31-11-8-20-39(31,24-23-37(30,38)6)40-34(42)41-25-9-10-27(41)2/h12-15,18,27,30-33H,8-11,16-17,19-25H2,1-7H3,(H,40,42)/t27-,30?,31?,32?,33?,36?,37-,38?,39?/m1/s1
InChIKeySSGOTJCETCGCRI-AAROUMDWSA-N
MW570.91 g/mol
LogP9.79
Rot. Bonds2

About (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide

(2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide (PubChem CID 126599170) has the molecular formula C39H58N2O and a molecular weight of 570.91 g/mol. Its IUPAC name is (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide
PubChem CID126599170
Molecular FormulaC39H58N2O
Molecular Weight570.91 g/mol
Exact Mass570.45
IUPAC Name(2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide
SMILESCc1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5CCCC5(NC(=O)N5CCC[C@H]5C)CC[C@]34C)C2(C)C)cc1
InChIInChI=1S/C39H58N2O/c1-26-12-14-28(15-13-26)29-18-21-36(5)32(35(29,3)4)19-22-38(7)33(36)17-16-30-31-11-8-20-39(31,24-23-37(30,38)6)40-34(42)41-25-9-10-27(41)2/h12-15,18,27,30-33H,8-11,16-17,19-25H2,1-7H3,(H,40,42)/t27-,30?,31?,32?,33?,36?,37-,38?,39?/m1/s1
InChIKeySSGOTJCETCGCRI-AAROUMDWSA-N
XLogP9.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 126588009
methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 144681908
methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 144681973
N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane
CID 145257929
4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467724
4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 145082069
4-[3a-[[2-(dimethylamino)-2-oxoacetyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467848
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(4-propyl-1,4-diazepane-1-carbonyl)amino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 89403461
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine
CID 90325403
4-[3a-[(4-cyclopentyl-3-oxopiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467655
4-[3a-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467823
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxobutylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 147912908

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide (CID 126599170) is (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide is Cc1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5CCCC5(NC(=O)N5CCC[C@H]5C)CC[C@]34C)C2(C)C)cc1.
What is the InChIKey of (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide?
The InChIKey is SSGOTJCETCGCRI-AAROUMDWSA-N. The full InChI is InChI=1S/C39H58N2O/c1-26-12-14-28(15-13-26)29-18-21-36(5)32(35(29,3)4)19-22-38(7)33(36)17-16-30-31-11-8-20-39(31,24-23-37(30,38)6)40-34(42)41-25-9-10-27(41)2/h12-15,18,27,30-33H,8-11,16-17,19-25H2,1-7H3,(H,40,42)/t27-,30?,31?,32?,33?,36?,37-,38?,39?/m1/s1.
What are the key properties of (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide?
(2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide has a molecular weight of 570.91 g/mol, XLogP of 9.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 126599170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).