(2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide

C17H29N5O3 — CID 72906353

IUPAC(2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCc1nn(C)cc1CN1C[C@H](NC(=O)CCO)C[C@H]1C(=O)NC(C)C
InChIInChI=1S/C17H29N5O3/c1-11(2)18-17(25)15-7-14(19-16(24)5-6-23)10-22(15)9-13-8-21(4)20-12(13)3/h8,11,14-15,23H,5-7,9-10H2,1-4H3,(H,18,25)(H,19,24)/t14-,15+/m1/s1
InChIKeyKWFJMYFFRRWPBT-CABCVRRESA-N
MW351.45 g/mol
LogP-0.31
Rot. Bonds7

About (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 72906353) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID72906353
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name(2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCc1nn(C)cc1CN1C[C@H](NC(=O)CCO)C[C@H]1C(=O)NC(C)C
InChIInChI=1S/C17H29N5O3/c1-11(2)18-17(25)15-7-14(19-16(24)5-6-23)10-22(15)9-13-8-21(4)20-12(13)3/h8,11,14-15,23H,5-7,9-10H2,1-4H3,(H,18,25)(H,19,24)/t14-,15+/m1/s1
InChIKeyKWFJMYFFRRWPBT-CABCVRRESA-N
XLogP-0.31
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 72906353) is (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide is Cc1nn(C)cc1CN1C[C@H](NC(=O)CCO)C[C@H]1C(=O)NC(C)C.
What is the InChIKey of (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is KWFJMYFFRRWPBT-CABCVRRESA-N. The full InChI is InChI=1S/C17H29N5O3/c1-11(2)18-17(25)15-7-14(19-16(24)5-6-23)10-22(15)9-13-8-21(4)20-12(13)3/h8,11,14-15,23H,5-7,9-10H2,1-4H3,(H,18,25)(H,19,24)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of -0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 72906353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).