(2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

C19H29N5O4S2 — CID 7127933

IUPAC(2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H](N(C1)C(=O)CSC)C(=O)N[C@@H](CC2=CC=CS2)C(=O)N
InChIInChI=1S/C19H29N5O4S2/c1-11(2)21-19(28)22-12-7-15(24(9-12)16(25)10-29-3)18(27)23-14(17(20)26)8-13-5-4-6-30-13/h4-6,11-12,14-15H,7-10H2,1-3H3,(H2,20,26)(H,23,27)(H2,21,22,28)/t12-,14-,15-/m0/s1
InChIKeyFQAZAGYHAXHIGB-QEJZJMRPSA-N
MW455.60 g/mol
LogP0.60
Rot. Bonds9

About (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 7127933) has the molecular formula C19H29N5O4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID7127933
Molecular FormulaC19H29N5O4S2
Molecular Weight455.60 g/mol
Exact Mass455.17
IUPAC Name(2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H](N(C1)C(=O)CSC)C(=O)N[C@@H](CC2=CC=CS2)C(=O)N
InChIInChI=1S/C19H29N5O4S2/c1-11(2)21-19(28)22-12-7-15(24(9-12)16(25)10-29-3)18(27)23-14(17(20)26)8-13-5-4-6-30-13/h4-6,11-12,14-15H,7-10H2,1-3H3,(H2,20,26)(H,23,27)(H2,21,22,28)/t12-,14-,15-/m0/s1
InChIKeyFQAZAGYHAXHIGB-QEJZJMRPSA-N
XLogP0.60
TPSA187.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity648

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (CID 7127933) is (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is CC(C)NC(=O)N[C@H]1C[C@H](N(C1)C(=O)CSC)C(=O)N[C@@H](CC2=CC=CS2)C(=O)N.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is FQAZAGYHAXHIGB-QEJZJMRPSA-N. The full InChI is InChI=1S/C19H29N5O4S2/c1-11(2)21-19(28)22-12-7-15(24(9-12)16(25)10-29-3)18(27)23-14(17(20)26)8-13-5-4-6-30-13/h4-6,11-12,14-15H,7-10H2,1-3H3,(H2,20,26)(H,23,27)(H2,21,22,28)/t12-,14-,15-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 0.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7127933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).