(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide

C28H45N5O4 — CID 167092199

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1NNC(c2cccc(CO)c2)C12CCCCCCC2)C(C)(C)C
InChIInChI=1S/C28H45N5O4/c1-27(2,3)24(26(37)32-17-21(35)16-22(32)25(36)29-4)33-28(13-8-6-5-7-9-14-28)23(30-31-33)20-12-10-11-19(15-20)18-34/h10-12,15,21-24,30-31,34-35H,5-9,13-14,16-18H2,1-4H3,(H,29,36)/t21-,22+,23?,24-/m1/s1
InChIKeyIYIISFLXQOMYEB-MBDJBHLASA-N
MW515.70 g/mol
LogP2.15
Rot. Bonds5

About (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 167092199) has the molecular formula C28H45N5O4 and a molecular weight of 515.70 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID167092199
Molecular FormulaC28H45N5O4
Molecular Weight515.70 g/mol
Exact Mass515.35
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1NNC(c2cccc(CO)c2)C12CCCCCCC2)C(C)(C)C
InChIInChI=1S/C28H45N5O4/c1-27(2,3)24(26(37)32-17-21(35)16-22(32)25(36)29-4)33-28(13-8-6-5-7-9-14-28)23(30-31-33)20-12-10-11-19(15-20)18-34/h10-12,15,21-24,30-31,34-35H,5-9,13-14,16-18H2,1-4H3,(H,29,36)/t21-,22+,23?,24-/m1/s1
InChIKeyIYIISFLXQOMYEB-MBDJBHLASA-N
XLogP2.15
TPSA117.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]-1,2,3-triazaspiro[4.6]undecan-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 167091883
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 167092253
(2S,4R)-1-[(2S)-2-[3-[(3-acetylphenoxy)methyl]-3,5,6,7,8,9,10,11-octahydro-2H-triazolo[1,2-a]diazonin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 167092088
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466828
1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466083
(2R)-1-[3,3-dimethyl-2-(4-prop-1-en-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465884
(2S,4R)-1-[(2S)-2-[4-(benzamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151746
1-[(2S)-3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466326
(2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466327
1-[(2S)-3,3-dimethyl-2-[4-(3-phenylphenyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466072
(2S,4R)-1-[(2S)-2-[4-(benzenesulfonamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151806
1-[(2S)-2-[4-(3-chlorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466199

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide (CID 167092199) is (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1NNC(c2cccc(CO)c2)C12CCCCCCC2)C(C)(C)C.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is IYIISFLXQOMYEB-MBDJBHLASA-N. The full InChI is InChI=1S/C28H45N5O4/c1-27(2,3)24(26(37)32-17-21(35)16-22(32)25(36)29-4)33-28(13-8-6-5-7-9-14-28)23(30-31-33)20-12-10-11-19(15-20)18-34/h10-12,15,21-24,30-31,34-35H,5-9,13-14,16-18H2,1-4H3,(H,29,36)/t21-,22+,23?,24-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 2.15, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[3-(hydroxymethyl)phenyl]-1,2,3-triazaspiro[4.7]dodecan-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167092199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).