(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide

C14H23N3O3S — CID 10663017

IUPAC(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@@H]1S)C(N)=O
InChIInChI=1S/C14H23N3O3S/c1-8(12(15)18)16-13(19)10-5-3-7-17(10)14(20)9-4-2-6-11(9)21/h8-11,21H,2-7H2,1H3,(H2,15,18)(H,16,19)/t8-,9+,10-,11-/m0/s1
InChIKeyJFWDWFXCGCCNKI-VLEAKVRGSA-N
MW313.42 g/mol
LogP0.07
Rot. Bonds4

About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 10663017) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID10663017
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@@H]1S)C(N)=O
InChIInChI=1S/C14H23N3O3S/c1-8(12(15)18)16-13(19)10-5-3-7-17(10)14(20)9-4-2-6-11(9)21/h8-11,21H,2-7H2,1H3,(H2,15,18)(H,16,19)/t8-,9+,10-,11-/m0/s1
InChIKeyJFWDWFXCGCCNKI-VLEAKVRGSA-N
XLogP0.07
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(1R)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]cyclopentanecarbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 134487320
(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11724034
(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide
CID 140529274
2-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 103978471
(2R)-2-[[(2S,3R)-4-amino-3-hydroxy-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118678864
(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71351596
(2S)-1-[1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)pyrrolidine-2-carboxamide
CID 134692366
1-[1-[(3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71036515
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
(2S)-1-[(2R)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71419442
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
(2S)-2-[[(2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 7276370

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide (CID 10663017) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@@H]1S)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JFWDWFXCGCCNKI-VLEAKVRGSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-8(12(15)18)16-13(19)10-5-3-7-17(10)14(20)9-4-2-6-11(9)21/h8-11,21H,2-7H2,1H3,(H2,15,18)(H,16,19)/t8-,9+,10-,11-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 313.42 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10663017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).