(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

C29H48N6O5S — CID 167092253

IUPAC(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
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1NNC(CNS(=O)(=O)c2ccc(C)cc2)C12CCCCCCC2)C(C)(C)C
InChIInChI=1S/C29H48N6O5S/c1-20-11-13-22(14-12-20)41(39,40)31-18-24-29(15-9-7-6-8-10-16-29)35(33-32-24)25(28(2,3)4)27(38)34-19-21(36)17-23(34)26(37)30-5/h11-14,21,23-25,31-33,36H,6-10,15-19H2,1-5H3,(H,30,37)/t21-,23+,24?,25-/m1/s1
InChIKeyXUIXKNLILKZYCJ-AMXQZFSZSA-N
MW592.81 g/mol
LogP1.57
Rot. Bonds7

About (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

(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 (PubChem CID 167092253) has the molecular formula C29H48N6O5S and a molecular weight of 592.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167092253
Molecular FormulaC29H48N6O5S
Molecular Weight592.81 g/mol
Exact Mass592.34
IUPAC Name(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
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1NNC(CNS(=O)(=O)c2ccc(C)cc2)C12CCCCCCC2)C(C)(C)C
InChIInChI=1S/C29H48N6O5S/c1-20-11-13-22(14-12-20)41(39,40)31-18-24-29(15-9-7-6-8-10-16-29)35(33-32-24)25(28(2,3)4)27(38)34-19-21(36)17-23(34)26(37)30-5/h11-14,21,23-25,31-33,36H,6-10,15-19H2,1-5H3,(H,30,37)/t21-,23+,24?,25-/m1/s1
InChIKeyXUIXKNLILKZYCJ-AMXQZFSZSA-N
XLogP1.57
TPSA143.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.81
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 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)-2-[4-(benzenesulfonamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151806
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466828
(2R)-1-[3,3-dimethyl-2-(4-prop-1-en-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465884
(2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163386713
(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466702
1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466049
4-hydroxy-1-[2-[4-(3-hydroxy-3-phenylpropyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163386648
4-hydroxy-1-[(2S)-2-[4-(4-methoxybenzoyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466521
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151814
(2S,4R)-1-[(2S)-2-[4-(benzamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151746

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1NNC(CNS(=O)(=O)c2ccc(C)cc2)C12CCCCCCC2)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is XUIXKNLILKZYCJ-AMXQZFSZSA-N. The full InChI is InChI=1S/C29H48N6O5S/c1-20-11-13-22(14-12-20)41(39,40)31-18-24-29(15-9-7-6-8-10-16-29)35(33-32-24)25(28(2,3)4)27(38)34-19-21(36)17-23(34)26(37)30-5/h11-14,21,23-25,31-33,36H,6-10,15-19H2,1-5H3,(H,30,37)/t21-,23+,24?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 592.81 g/mol, XLogP of 1.57, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167092253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).