(2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide

C14H19N9O3 — CID 177450083

IUPAC(2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C(N)=O)n1nnnc1C(Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H19N9O3/c1-7(12(15)25)23-13(20-21-22-23)10(4-8-5-16-6-17-8)19-14(26)9-2-3-11(24)18-9/h5-7,9-10H,2-4H2,1H3,(H2,15,25)(H,16,17)(H,18,24)(H,19,26)/t7?,9-,10?/m0/s1
InChIKeyJXOYTRZEERUBBF-ZAJCDATESA-N
MW361.37 g/mol
LogP-1.88
Rot. Bonds7

About (2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 177450083) has the molecular formula C14H19N9O3 and a molecular weight of 361.37 g/mol. Its IUPAC name is (2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID177450083
Molecular FormulaC14H19N9O3
Molecular Weight361.37 g/mol
Exact Mass361.16
IUPAC Name(2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C(N)=O)n1nnnc1C(Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H19N9O3/c1-7(12(15)25)23-13(20-21-22-23)10(4-8-5-16-6-17-8)19-14(26)9-2-3-11(24)18-9/h5-7,9-10H,2-4H2,1H3,(H2,15,25)(H,16,17)(H,18,24)(H,19,26)/t7?,9-,10?/m0/s1
InChIKeyJXOYTRZEERUBBF-ZAJCDATESA-N
XLogP-1.88
TPSA173.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 7039229
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
2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 7031910
(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
(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-1,3-thiazolidine-4-carboxamide
CID 71443944
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-3,4-ditritiopyrrolidine-2-carboxamide
CID 54479081
(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 129359877
(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)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 11902898
(2S)-N-(1-amino-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 101002831
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide is CC(C(N)=O)n1nnnc1C(Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is JXOYTRZEERUBBF-ZAJCDATESA-N. The full InChI is InChI=1S/C14H19N9O3/c1-7(12(15)25)23-13(20-21-22-23)10(4-8-5-16-6-17-8)19-14(26)9-2-3-11(24)18-9/h5-7,9-10H,2-4H2,1H3,(H2,15,25)(H,16,17)(H,18,24)(H,19,26)/t7?,9-,10?/m0/s1.
What are the key properties of (2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 361.37 g/mol, XLogP of -1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 177450083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).