(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide

C16H21N5O2 — CID 142093070

IUPAC(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)NCc1cccnc1
InChIInChI=1S/C16H21N5O2/c17-9-13-4-2-8-21(13)16(23)14(18)5-6-15(22)20-11-12-3-1-7-19-10-12/h1,3,7,10,13-14H,2,4-6,8,11,18H2,(H,20,22)/t13-,14-/m0/s1
InChIKeyACXFYAFOWUVZEM-KBPBESRZSA-N
MW315.38 g/mol
LogP0.32
Rot. Bonds6

About (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide

(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide (PubChem CID 142093070) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide.

Molecular Properties

Compound Name(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide
PubChem CID142093070
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)NCc1cccnc1
InChIInChI=1S/C16H21N5O2/c17-9-13-4-2-8-21(13)16(23)14(18)5-6-15(22)20-11-12-3-1-7-19-10-12/h1,3,7,10,13-14H,2,4-6,8,11,18H2,(H,20,22)/t13-,14-/m0/s1
InChIKeyACXFYAFOWUVZEM-KBPBESRZSA-N
XLogP0.32
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide?
The IUPAC name of (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide (CID 142093070) is (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide.
What is the SMILES notation for (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide?
The canonical SMILES for (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)NCc1cccnc1.
What is the InChIKey of (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide?
The InChIKey is ACXFYAFOWUVZEM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21N5O2/c17-9-13-4-2-8-21(13)16(23)14(18)5-6-15(22)20-11-12-3-1-7-19-10-12/h1,3,7,10,13-14H,2,4-6,8,11,18H2,(H,20,22)/t13-,14-/m0/s1.
What are the key properties of (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide?
(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide has a molecular weight of 315.38 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide is sourced from PubChem (CID 142093070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).