2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

C13H16N5O5- — CID 7031910

IUPAC2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
SMILESO=C([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6,8-9H,1-3,5H2,(H,14,16)(H,15,22)(H,17,19)(H,18,23)(H,20,21)/p-1/t8-,9-/m0/s1
InChIKeyGVCTYSKUHKXJDZ-IUCAKERBSA-M
MW322.30 g/mol
LogP-3.42
Rot. Bonds7

About 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (PubChem CID 7031910) has the molecular formula C13H16N5O5- and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
PubChem CID7031910
Molecular FormulaC13H16N5O5-
Molecular Weight322.30 g/mol
Exact Mass322.12
IUPAC Name2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
SMILESO=C([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6,8-9H,1-3,5H2,(H,14,16)(H,15,22)(H,17,19)(H,18,23)(H,20,21)/p-1/t8-,9-/m0/s1
InChIKeyGVCTYSKUHKXJDZ-IUCAKERBSA-M
XLogP-3.42
TPSA156.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 5-3.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 7039229
(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 174398686
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 22214750
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 11902898
(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 129359877
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70585786
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 142761359
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-3,4-ditritiopyrrolidine-2-carboxamide
CID 54479081
(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-1,3-thiazolidine-4-carboxamide
CID 71443944
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)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 146644566
(2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 177450083

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The IUPAC name of 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (CID 7031910) is 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is O=C([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The InChIKey is GVCTYSKUHKXJDZ-IUCAKERBSA-M. The full InChI is InChI=1S/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6,8-9H,1-3,5H2,(H,14,16)(H,15,22)(H,17,19)(H,18,23)(H,20,21)/p-1/t8-,9-/m0/s1.
What are the key properties of 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate has a molecular weight of 322.30 g/mol, XLogP of -3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 7031910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).