(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

C21H25N7O4S — CID 11882063

IUPAC(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
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIInChI=1S/C21H25N7O4S/c1-2-6-25-21(32)27-14-5-9-28(20(31)16-12-23-7-8-24-16)17(14)19(30)26-15(18(22)29)11-13-4-3-10-33-13/h2-4,7-8,10,12,14-15,17H,1,5-6,9,11H2,(H2,22,29)(H,26,30)(H2,25,27,32)/t14-,15-,17-/m0/s1
InChIKeyDCGYRCJDXMCJEL-ZOBUZTSGSA-N
MW471.54 g/mol
LogP-0.18
Rot. Bonds9

About (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

(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 (PubChem CID 11882063) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11882063
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name(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
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIInChI=1S/C21H25N7O4S/c1-2-6-25-21(32)27-14-5-9-28(20(31)16-12-23-7-8-24-16)17(14)19(30)26-15(18(22)29)11-13-4-3-10-33-13/h2-4,7-8,10,12,14-15,17H,1,5-6,9,11H2,(H2,22,29)(H,26,30)(H2,25,27,32)/t14-,15-,17-/m0/s1
InChIKeyDCGYRCJDXMCJEL-ZOBUZTSGSA-N
XLogP-0.18
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O.
What is the InChIKey of (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?
The InChIKey is DCGYRCJDXMCJEL-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-2-6-25-21(32)27-14-5-9-28(20(31)16-12-23-7-8-24-16)17(14)19(30)26-15(18(22)29)11-13-4-3-10-33-13/h2-4,7-8,10,12,14-15,17H,1,5-6,9,11H2,(H2,22,29)(H,26,30)(H2,25,27,32)/t14-,15-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.54 g/mol, XLogP of -0.18, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11882063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).