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

C26H30N6O4S2 — CID 11882069

IUPAC(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cccn3C)[C@@H]2C(=O)N[C@@H](Cc2cccs2)C(N)=O)c1
InChIInChI=1S/C26H30N6O4S2/c1-31-11-4-9-21(31)25(35)32-12-10-19(30-26(36)28-16-6-3-7-17(14-16)37-2)22(32)24(34)29-20(23(27)33)15-18-8-5-13-38-18/h3-9,11,13-14,19-20,22H,10,12,15H2,1-2H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t19-,20-,22-/m0/s1
InChIKeyUQNIDKXKOZFMHR-ONTIZHBOSA-N
MW554.70 g/mol
LogP2.43
Rot. Bonds9

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

(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 11882069) has the molecular formula C26H30N6O4S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
PubChem CID11882069
Molecular FormulaC26H30N6O4S2
Molecular Weight554.70 g/mol
Exact Mass554.18
IUPAC Name(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cccn3C)[C@@H]2C(=O)N[C@@H](Cc2cccs2)C(N)=O)c1
InChIInChI=1S/C26H30N6O4S2/c1-31-11-4-9-21(31)25(35)32-12-10-19(30-26(36)28-16-6-3-7-17(14-16)37-2)22(32)24(34)29-20(23(27)33)15-18-8-5-13-38-18/h3-9,11,13-14,19-20,22H,10,12,15H2,1-2H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t19-,20-,22-/m0/s1
InChIKeyUQNIDKXKOZFMHR-ONTIZHBOSA-N
XLogP2.43
TPSA138.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 52.43
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]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 11882069) is (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cccn3C)[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]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The InChIKey is UQNIDKXKOZFMHR-ONTIZHBOSA-N. The full InChI is InChI=1S/C26H30N6O4S2/c1-31-11-4-9-21(31)25(35)32-12-10-19(30-26(36)28-16-6-3-7-17(14-16)37-2)22(32)24(34)29-20(23(27)33)15-18-8-5-13-38-18/h3-9,11,13-14,19-20,22H,10,12,15H2,1-2H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t19-,20-,22-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 2.43, 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]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11882069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).