(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide

C27H40N4O4S — CID 178102189

IUPAC(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2sn(C)c2C)cc1OC(C)C)C(C)(C)C
InChIInChI=1S/C27H40N4O4S/c1-16(2)35-22-14-19(23-17(3)30(8)36-23)11-12-20(22)15-28-25(33)21-10-9-13-31(21)26(34)24(27(5,6)7)29-18(4)32/h11-12,14,16,21,24H,9-10,13,15H2,1-8H3,(H,28,33)(H,29,32)/t21-,24+/m0/s1
InChIKeyZUDCUWIYKWECIR-XUZZJYLKSA-N
MW516.71 g/mol
LogP4.01
Rot. Bonds8

About (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 178102189) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID178102189
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC Name(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2sn(C)c2C)cc1OC(C)C)C(C)(C)C
InChIInChI=1S/C27H40N4O4S/c1-16(2)35-22-14-19(23-17(3)30(8)36-23)11-12-20(22)15-28-25(33)21-10-9-13-31(21)26(34)24(27(5,6)7)29-18(4)32/h11-12,14,16,21,24H,9-10,13,15H2,1-8H3,(H,28,33)(H,29,32)/t21-,24+/m0/s1
InChIKeyZUDCUWIYKWECIR-XUZZJYLKSA-N
XLogP4.01
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide (CID 178102189) is (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2sn(C)c2C)cc1OC(C)C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZUDCUWIYKWECIR-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-16(2)35-22-14-19(23-17(3)30(8)36-23)11-12-20(22)15-28-25(33)21-10-9-13-31(21)26(34)24(27(5,6)7)29-18(4)32/h11-12,14,16,21,24H,9-10,13,15H2,1-8H3,(H,28,33)(H,29,32)/t21-,24+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178102189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).