(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide

C16H22N6O4 — CID 174398686

IUPAC(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)NC(Cc2cnc[nH]2)C(=O)NC(=O)[C@@H]2CCCN2)N1
InChIInChI=1S/C16H22N6O4/c23-13-4-3-11(20-13)15(25)21-12(6-9-7-17-8-19-9)16(26)22-14(24)10-2-1-5-18-10/h7-8,10-12,18H,1-6H2,(H,17,19)(H,20,23)(H,21,25)(H,22,24,26)/t10-,11-,12?/m0/s1
InChIKeyMXOPEZOSJWMPCJ-NDQFZYFBSA-N
MW362.39 g/mol
LogP-1.89
Rot. Bonds6

About (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 174398686) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID174398686
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)NC(Cc2cnc[nH]2)C(=O)NC(=O)[C@@H]2CCCN2)N1
InChIInChI=1S/C16H22N6O4/c23-13-4-3-11(20-13)15(25)21-12(6-9-7-17-8-19-9)16(26)22-14(24)10-2-1-5-18-10/h7-8,10-12,18H,1-6H2,(H,17,19)(H,20,23)(H,21,25)(H,22,24,26)/t10-,11-,12?/m0/s1
InChIKeyMXOPEZOSJWMPCJ-NDQFZYFBSA-N
XLogP-1.89
TPSA145.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 102094819
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 7039229
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 7031910
5-oxo-N-[1-oxo-3-phenyl-1-(pyrrolidine-2-carbonylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 69292399
(2S)-N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 91975220
3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
CID 18223502
3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223661
(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
N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide
CID 70398244
copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)
CID 67545899
bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+)
CID 69104695

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 174398686) is (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide is O=C1CC[C@@H](C(=O)NC(Cc2cnc[nH]2)C(=O)NC(=O)[C@@H]2CCCN2)N1.
What is the InChIKey of (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MXOPEZOSJWMPCJ-NDQFZYFBSA-N. The full InChI is InChI=1S/C16H22N6O4/c23-13-4-3-11(20-13)15(25)21-12(6-9-7-17-8-19-9)16(26)22-14(24)10-2-1-5-18-10/h7-8,10-12,18H,1-6H2,(H,17,19)(H,20,23)(H,21,25)(H,22,24,26)/t10-,11-,12?/m0/s1.
What are the key properties of (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 362.39 g/mol, XLogP of -1.89, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 174398686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).