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

C27H44N4O4SV — CID 178102188

IUPAC(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide;molecular hydrogen;vanadium
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2sn(C)c2C)cc1OC(C)C)C(C)(C)C.[H][H].[H][H].[V]
InChIInChI=1S/C27H40N4O4S.V.2H2/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);;2*1H/t21-,24+;;;/m0.../s1
InChIKeyWYKLFLGMFJLMFT-CYGCNHGOSA-N
MW571.68 g/mol
LogP4.50
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;molecular hydrogen;vanadium

(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide;molecular hydrogen;vanadium (PubChem CID 178102188) has the molecular formula C27H44N4O4SV and a molecular weight of 571.68 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 hydrogen;vanadium.

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;molecular hydrogen;vanadium
PubChem CID178102188
Molecular FormulaC27H44N4O4SV
Molecular Weight571.68 g/mol
Exact Mass571.25
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;molecular hydrogen;vanadium
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2sn(C)c2C)cc1OC(C)C)C(C)(C)C.[H][H].[H][H].[V]
InChIInChI=1S/C27H40N4O4S.V.2H2/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);;2*1H/t21-,24+;;;/m0.../s1
InChIKeyWYKLFLGMFJLMFT-CYGCNHGOSA-N
XLogP4.50
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide;molecular hydrogen;vanadium with MolForge

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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;molecular hydrogen;vanadium?
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;molecular hydrogen;vanadium (CID 178102188) 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 hydrogen;vanadium.
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;molecular hydrogen;vanadium?
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;molecular hydrogen;vanadium is CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2sn(C)c2C)cc1OC(C)C)C(C)(C)C.[H][H].[H][H].[V].
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;molecular hydrogen;vanadium?
The InChIKey is WYKLFLGMFJLMFT-CYGCNHGOSA-N. The full InChI is InChI=1S/C27H40N4O4S.V.2H2/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);;2*1H/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;molecular hydrogen;vanadium?
(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2,3-dimethylthiazet-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrrolidine-2-carboxamide;molecular hydrogen;vanadium has a molecular weight of 571.68 g/mol, XLogP of 4.50, 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;molecular hydrogen;vanadium is sourced from PubChem (CID 178102188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).