(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide

C30H43N5O4 — CID 146151433

IUPAC(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(c1ccccc1)C1(CO)CCCCC1)n1cc(C2CC2)nn1
InChIInChI=1S/C30H43N5O4/c1-29(2,3)26(35-18-23(32-33-35)20-12-13-20)28(39)34-17-22(37)16-24(34)27(38)31-25(21-10-6-4-7-11-21)30(19-36)14-8-5-9-15-30/h4,6-7,10-11,18,20,22,24-26,36-37H,5,8-9,12-17,19H2,1-3H3,(H,31,38)/t22-,24+,25?,26-/m1/s1
InChIKeyKKDNSSHDRRAEMC-PUGRMHPZSA-N
MW537.71 g/mol
LogP3.50
Rot. Bonds8

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

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 146151433) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID146151433
Molecular FormulaC30H43N5O4
Molecular Weight537.71 g/mol
Exact Mass537.33
IUPAC Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(c1ccccc1)C1(CO)CCCCC1)n1cc(C2CC2)nn1
InChIInChI=1S/C30H43N5O4/c1-29(2,3)26(35-18-23(32-33-35)20-12-13-20)28(39)34-17-22(37)16-24(34)27(38)31-25(21-10-6-4-7-11-21)30(19-36)14-8-5-9-15-30/h4,6-7,10-11,18,20,22,24-26,36-37H,5,8-9,12-17,19H2,1-3H3,(H,31,38)/t22-,24+,25?,26-/m1/s1
InChIKeyKKDNSSHDRRAEMC-PUGRMHPZSA-N
XLogP3.50
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 146151304
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-dimethyl-1-pyrimidin-2-ylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 146150974
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2,2-difluorospiro[2.4]heptan-1-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175941679
N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069017
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[2-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146151251
(2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151266
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 175465886
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466223
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 169068957
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151297

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide (CID 146151433) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(c1ccccc1)C1(CO)CCCCC1)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is KKDNSSHDRRAEMC-PUGRMHPZSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-29(2,3)26(35-18-23(32-33-35)20-12-13-20)28(39)34-17-22(37)16-24(34)27(38)31-25(21-10-6-4-7-11-21)30(19-36)14-8-5-9-15-30/h4,6-7,10-11,18,20,22,24-26,36-37H,5,8-9,12-17,19H2,1-3H3,(H,31,38)/t22-,24+,25?,26-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146151433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).