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

C25H27N7O4S2 — CID 11882070

IUPAC(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cnccn3)[C@@H]2C(=O)N[C@@H](Cc2cccs2)C(N)=O)c1
InChIInChI=1S/C25H27N7O4S2/c1-37-16-5-2-4-15(12-16)29-25(36)31-18-7-10-32(24(35)20-14-27-8-9-28-20)21(18)23(34)30-19(22(26)33)13-17-6-3-11-38-17/h2-6,8-9,11-12,14,18-19,21H,7,10,13H2,1H3,(H2,26,33)(H,30,34)(H2,29,31,36)/t18-,19-,21-/m0/s1
InChIKeyWEWUGOROGIDBDQ-ZJOUEHCJSA-N
MW553.67 g/mol
LogP1.88
Rot. Bonds9

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

(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 11882070) has the molecular formula C25H27N7O4S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-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-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID11882070
Molecular FormulaC25H27N7O4S2
Molecular Weight553.67 g/mol
Exact Mass553.16
IUPAC Name(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cnccn3)[C@@H]2C(=O)N[C@@H](Cc2cccs2)C(N)=O)c1
InChIInChI=1S/C25H27N7O4S2/c1-37-16-5-2-4-15(12-16)29-25(36)31-18-7-10-32(24(35)20-14-27-8-9-28-20)21(18)23(34)30-19(22(26)33)13-17-6-3-11-38-17/h2-6,8-9,11-12,14,18-19,21H,7,10,13H2,1H3,(H2,26,33)(H,30,34)(H2,29,31,36)/t18-,19-,21-/m0/s1
InChIKeyWEWUGOROGIDBDQ-ZJOUEHCJSA-N
XLogP1.88
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide with MolForge

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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-[(3-methylsulfanylphenyl)carbamoylamino]-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-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (CID 11882070) is (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-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-[(3-methylsulfanylphenyl)carbamoylamino]-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-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cnccn3)[C@@H]2C(=O)N[C@@H](Cc2cccs2)C(N)=O)c1.
What is the InChIKey of (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is WEWUGOROGIDBDQ-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H27N7O4S2/c1-37-16-5-2-4-15(12-16)29-25(36)31-18-7-10-32(24(35)20-14-27-8-9-28-20)21(18)23(34)30-19(22(26)33)13-17-6-3-11-38-17/h2-6,8-9,11-12,14,18-19,21H,7,10,13H2,1H3,(H2,26,33)(H,30,34)(H2,29,31,36)/t18-,19-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11882070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).