(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide

C12H18N4O4S — CID 58843276

IUPAC(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CC(=O)N1
InChIInChI=1S/C12H18N4O4S/c13-10(18)8-2-1-3-16(8)12(20)7(5-21)15-11(19)6-4-9(17)14-6/h6-8,21H,1-5H2,(H2,13,18)(H,14,17)(H,15,19)/t6-,7-,8-/m0/s1
InChIKeyVHUOEMIDDSYCTB-FXQIFTODSA-N
MW314.37 g/mol
LogP-2.23
Rot. Bonds5

About (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 58843276) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID58843276
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CC(=O)N1
InChIInChI=1S/C12H18N4O4S/c13-10(18)8-2-1-3-16(8)12(20)7(5-21)15-11(19)6-4-9(17)14-6/h6-8,21H,1-5H2,(H2,13,18)(H,14,17)(H,15,19)/t6-,7-,8-/m0/s1
InChIKeyVHUOEMIDDSYCTB-FXQIFTODSA-N
XLogP-2.23
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate
CID 7408204
(2S)-N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]-6-oxopiperidine-2-carboxamide
CID 10384280
(2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 58843271
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 6453104
(2S)-N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 174386227
(2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide
CID 159300974
N-[1-(2-carbamoylpyrrolidin-1-yl)-4-(1,2-dihydroimidazol-3-yl)-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69257405
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
CID 54241739
acetic acid;(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69031038
(2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide
CID 22846126
N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
CID 70109005
2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18487407

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide (CID 58843276) is (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CC(=O)N1.
What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VHUOEMIDDSYCTB-FXQIFTODSA-N. The full InChI is InChI=1S/C12H18N4O4S/c13-10(18)8-2-1-3-16(8)12(20)7(5-21)15-11(19)6-4-9(17)14-6/h6-8,21H,1-5H2,(H2,13,18)(H,14,17)(H,15,19)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 314.37 g/mol, XLogP of -2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58843276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).