(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C30H42N6O3 — CID 163386492

IUPAC(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1c2ccccc2CCC1N1CCCC1)n1cc(C2CC2)nn1
InChIInChI=1S/C30H42N6O3/c1-30(2,3)27(36-18-23(32-33-36)20-10-11-20)29(39)35-17-21(37)16-25(35)28(38)31-26-22-9-5-4-8-19(22)12-13-24(26)34-14-6-7-15-34/h4-5,8-9,18,20-21,24-27,37H,6-7,10-17H2,1-3H3,(H,31,38)/t21-,24?,25+,26?,27+/m1/s1
InChIKeyIUOODHVZEFVSJR-OXGPCXFGSA-N
MW534.71 g/mol
LogP2.97
Rot. Bonds6

About (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 163386492) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
PubChem CID163386492
Molecular FormulaC30H42N6O3
Molecular Weight534.71 g/mol
Exact Mass534.33
IUPAC Name(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1c2ccccc2CCC1N1CCCC1)n1cc(C2CC2)nn1
InChIInChI=1S/C30H42N6O3/c1-30(2,3)27(36-18-23(32-33-36)20-10-11-20)29(39)35-17-21(37)16-25(35)28(38)31-26-22-9-5-4-8-19(22)12-13-24(26)34-14-6-7-15-34/h4-5,8-9,18,20-21,24-27,37H,6-7,10-17H2,1-3H3,(H,31,38)/t21-,24?,25+,26?,27+/m1/s1
InChIKeyIUOODHVZEFVSJR-OXGPCXFGSA-N
XLogP2.97
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069017
(2S,4R)-N-(4-carbamoylcyclohexyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387065
(2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151199
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 146150903
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
N-[(1R,5R,6R)-3-carbamoyl-6-bicyclo[3.2.0]heptanyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169068879
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151219
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)pyrrolidine-2-carboxamide
CID 146150992
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)pyrrolidine-2-carboxamide
CID 175466295
N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069064
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(3R,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 175466016

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 163386492) is (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CC(C)(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1c2ccccc2CCC1N1CCCC1)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is IUOODHVZEFVSJR-OXGPCXFGSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-30(2,3)27(36-18-23(32-33-36)20-10-11-20)29(39)35-17-21(37)16-25(35)28(38)31-26-22-9-5-4-8-19(22)12-13-24(26)34-14-6-7-15-34/h4-5,8-9,18,20-21,24-27,37H,6-7,10-17H2,1-3H3,(H,31,38)/t21-,24?,25+,26?,27+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 534.71 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163386492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).