1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea

C16H28N6O2 — CID 72922700

IUPAC1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea
SMILESCc1nc(CCC(=O)N2C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C2)n[nH]1
InChIInChI=1S/C16H28N6O2/c1-10(2)12-8-22(9-13(12)18-16(24)21(4)5)15(23)7-6-14-17-11(3)19-20-14/h10,12-13H,6-9H2,1-5H3,(H,18,24)(H,17,19,20)/t12-,13+/m0/s1
InChIKeyXZRHVINYRSYSNE-QWHCGFSZSA-N
MW336.44 g/mol
LogP0.80
Rot. Bonds5

About 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea

1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea (PubChem CID 72922700) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea
PubChem CID72922700
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea
SMILESCc1nc(CCC(=O)N2C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C2)n[nH]1
InChIInChI=1S/C16H28N6O2/c1-10(2)12-8-22(9-13(12)18-16(24)21(4)5)15(23)7-6-14-17-11(3)19-20-14/h10,12-13H,6-9H2,1-5H3,(H,18,24)(H,17,19,20)/t12-,13+/m0/s1
InChIKeyXZRHVINYRSYSNE-QWHCGFSZSA-N
XLogP0.80
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea (CID 72922700) is 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea is Cc1nc(CCC(=O)N2C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C2)n[nH]1.
What is the InChIKey of 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea?
The InChIKey is XZRHVINYRSYSNE-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-10(2)12-8-22(9-13(12)18-16(24)21(4)5)15(23)7-6-14-17-11(3)19-20-14/h10,12-13H,6-9H2,1-5H3,(H,18,24)(H,17,19,20)/t12-,13+/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea?
1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea has a molecular weight of 336.44 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 72922700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).