(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

C34H48N6O4 — CID 167091883

IUPAC(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
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1NNC(c2ccc(C)c(C(=O)Nc3ccccc3)c2)C12CCCCCC2)C(C)(C)C
InChIInChI=1S/C34H48N6O4/c1-22-15-16-23(19-26(22)30(42)36-24-13-9-8-10-14-24)28-34(17-11-6-7-12-18-34)40(38-37-28)29(33(2,3)4)32(44)39-21-25(41)20-27(39)31(43)35-5/h8-10,13-16,19,25,27-29,37-38,41H,6-7,11-12,17-18,20-21H2,1-5H3,(H,35,43)(H,36,42)/t25-,27+,28?,29-/m1/s1
InChIKeyHDLHXUPRTGXBTP-LOCWQYTHSA-N
MW604.80 g/mol
LogP3.83
Rot. Bonds6

About (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

(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 (PubChem CID 167091883) has the molecular formula C34H48N6O4 and a molecular weight of 604.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167091883
Molecular FormulaC34H48N6O4
Molecular Weight604.80 g/mol
Exact Mass604.37
IUPAC Name(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
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1NNC(c2ccc(C)c(C(=O)Nc3ccccc3)c2)C12CCCCCC2)C(C)(C)C
InChIInChI=1S/C34H48N6O4/c1-22-15-16-23(19-26(22)30(42)36-24-13-9-8-10-14-24)28-34(17-11-6-7-12-18-34)40(38-37-28)29(33(2,3)4)32(44)39-21-25(41)20-27(39)31(43)35-5/h8-10,13-16,19,25,27-29,37-38,41H,6-7,11-12,17-18,20-21H2,1-5H3,(H,35,43)(H,36,42)/t25-,27+,28?,29-/m1/s1
InChIKeyHDLHXUPRTGXBTP-LOCWQYTHSA-N
XLogP3.83
TPSA126.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.80
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
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
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466828
(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-(3-phenylphenyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466072
(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
(2R)-1-[3,3-dimethyl-2-(4-prop-1-en-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465884
(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466702
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151769
(2S,4R)-1-[(2S)-2-[4-(benzenesulfonamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151806

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N1NNC(c2ccc(C)c(C(=O)Nc3ccccc3)c2)C12CCCCCC2)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is HDLHXUPRTGXBTP-LOCWQYTHSA-N. The full InChI is InChI=1S/C34H48N6O4/c1-22-15-16-23(19-26(22)30(42)36-24-13-9-8-10-14-24)28-34(17-11-6-7-12-18-34)40(38-37-28)29(33(2,3)4)32(44)39-21-25(41)20-27(39)31(43)35-5/h8-10,13-16,19,25,27-29,37-38,41H,6-7,11-12,17-18,20-21H2,1-5H3,(H,35,43)(H,36,42)/t25-,27+,28?,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.80 g/mol, XLogP of 3.83, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167091883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).