(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

C21H27N7O4S — CID 11882057

IUPAC(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIInChI=1S/C21H27N7O4S/c1-12(2)25-21(32)27-14-5-8-28(20(31)16-11-23-6-7-24-16)17(14)19(30)26-15(18(22)29)10-13-4-3-9-33-13/h3-4,6-7,9,11-12,14-15,17H,5,8,10H2,1-2H3,(H2,22,29)(H,26,30)(H2,25,27,32)/t14-,15-,17-/m0/s1
InChIKeyDYVRJBVNZKHDQZ-ZOBUZTSGSA-N
MW473.56 g/mol
LogP0.04
Rot. Bonds8

About (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 11882057) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID11882057
Molecular FormulaC21H27N7O4S
Molecular Weight473.56 g/mol
Exact Mass473.18
IUPAC Name(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIInChI=1S/C21H27N7O4S/c1-12(2)25-21(32)27-14-5-8-28(20(31)16-11-23-6-7-24-16)17(14)19(30)26-15(18(22)29)10-13-4-3-9-33-13/h3-4,6-7,9,11-12,14-15,17H,5,8,10H2,1-2H3,(H2,22,29)(H,26,30)(H2,25,27,32)/t14-,15-,17-/m0/s1
InChIKeyDYVRJBVNZKHDQZ-ZOBUZTSGSA-N
XLogP0.04
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (CID 11882057) is (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is CC(C)NC(=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-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is DYVRJBVNZKHDQZ-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H27N7O4S/c1-12(2)25-21(32)27-14-5-8-28(20(31)16-11-23-6-7-24-16)17(14)19(30)26-15(18(22)29)10-13-4-3-9-33-13/h3-4,6-7,9,11-12,14-15,17H,5,8,10H2,1-2H3,(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-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 0.04, 8 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-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11882057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).