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

C16H20N5O5- — CID 11902898

IUPAC(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)[O-])N1
InChIInChI=1S/C16H21N5O5/c22-13-4-3-10(19-13)14(23)20-11(6-9-7-17-8-18-9)15(24)21-5-1-2-12(21)16(25)26/h7-8,10-12H,1-6H2,(H,17,18)(H,19,22)(H,20,23)(H,25,26)/p-1/t10-,11-,12-/m0/s1
InChIKeyITYONPBTNRIEBA-SRVKXCTJSA-M
MW362.37 g/mol
LogP-2.54
Rot. Bonds6

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

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 11902898) has the molecular formula C16H20N5O5- and a molecular weight of 362.37 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID11902898
Molecular FormulaC16H20N5O5-
Molecular Weight362.37 g/mol
Exact Mass362.15
IUPAC Name(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)[O-])N1
InChIInChI=1S/C16H21N5O5/c22-13-4-3-10(19-13)14(23)20-11(6-9-7-17-8-18-9)15(24)21-5-1-2-12(21)16(25)26/h7-8,10-12H,1-6H2,(H,17,18)(H,19,22)(H,20,23)(H,25,26)/p-1/t10-,11-,12-/m0/s1
InChIKeyITYONPBTNRIEBA-SRVKXCTJSA-M
XLogP-2.54
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 5-2.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 129359877
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-[(2R)-3-(1H-imidazol-5-yl)-1-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 171395621
(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
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 7039229
2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 7031910
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71555665
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methyl-5-oxopyrrolidine-2-carboxamide
CID 54091495
(2S)-1-[(2S)-2-[[(2S)-1-(hydroxymethyl)-4-oxoazetidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 14076463
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15298444
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18490413

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 11902898) is (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate is O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)[O-])N1.
What is the InChIKey of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ITYONPBTNRIEBA-SRVKXCTJSA-M. The full InChI is InChI=1S/C16H21N5O5/c22-13-4-3-10(19-13)14(23)20-11(6-9-7-17-8-18-9)15(24)21-5-1-2-12(21)16(25)26/h7-8,10-12H,1-6H2,(H,17,18)(H,19,22)(H,20,23)(H,25,26)/p-1/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate?
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 362.37 g/mol, XLogP of -2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11902898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).