(2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

C17H23N7O4 — CID 162805461

IUPAC(2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C17H23N7O4/c1-3-5-21-17(28)22-11-4-8-24(15(26)12-9-19-6-7-20-12)14(11)16(27)23(2)10-13(18)25/h3,6-7,9,11,14H,1,4-5,8,10H2,2H3,(H2,18,25)(H2,21,22,28)/t11-,14+/m0/s1
InChIKeyDDBBGTUOGZGSJS-SMDDNHRTSA-N
MW389.42 g/mol
LogP-1.51
Rot. Bonds7

About (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

(2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 162805461) has the molecular formula C17H23N7O4 and a molecular weight of 389.42 g/mol. Its IUPAC name is (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID162805461
Molecular FormulaC17H23N7O4
Molecular Weight389.42 g/mol
Exact Mass389.18
IUPAC Name(2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C17H23N7O4/c1-3-5-21-17(28)22-11-4-8-24(15(26)12-9-19-6-7-20-12)14(11)16(27)23(2)10-13(18)25/h3,6-7,9,11,14H,1,4-5,8,10H2,2H3,(H2,18,25)(H2,21,22,28)/t11-,14+/m0/s1
InChIKeyDDBBGTUOGZGSJS-SMDDNHRTSA-N
XLogP-1.51
TPSA150.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 4984346
(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 11882063
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 3742438
(2R,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 162860064
N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 3854993
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] pyrazine-2-carboxylate
CID 2628622
methyl 1-[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 5180115
methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
CID 7049575
N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide
CID 3286056
(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 11882082
[(2R,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 134690016
(1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid
CID 171712384

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (CID 162805461) is (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is C=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@H]1C(=O)N(C)CC(N)=O.
What is the InChIKey of (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is DDBBGTUOGZGSJS-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H23N7O4/c1-3-5-21-17(28)22-11-4-8-24(15(26)12-9-19-6-7-20-12)14(11)16(27)23(2)10-13(18)25/h3,6-7,9,11,14H,1,4-5,8,10H2,2H3,(H2,18,25)(H2,21,22,28)/t11-,14+/m0/s1.
What are the key properties of (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
(2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 389.42 g/mol, XLogP of -1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162805461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).