N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

C19H27N5O4S2 — CID 3411765

IUPACN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)NC1CCN(C(=O)CSC)C1C(=O)NC(Cc1cccs1)C(N)=O
InChIInChI=1S/C19H27N5O4S2/c1-3-7-21-19(28)23-13-6-8-24(15(25)11-29-2)16(13)18(27)22-14(17(20)26)10-12-5-4-9-30-12/h3-5,9,13-14,16H,1,6-8,10-11H2,2H3,(H2,20,26)(H,22,27)(H2,21,23,28)
InChIKeyNTPDUZPXZIOICK-UHFFFAOYSA-N
MW453.59 g/mol
LogP0.08
Rot. Bonds10

About N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 3411765) has the molecular formula C19H27N5O4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID3411765
Molecular FormulaC19H27N5O4S2
Molecular Weight453.59 g/mol
Exact Mass453.15
IUPAC NameN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)NC1CCN(C(=O)CSC)C1C(=O)NC(Cc1cccs1)C(N)=O
InChIInChI=1S/C19H27N5O4S2/c1-3-7-21-19(28)23-13-6-8-24(15(25)11-29-2)16(13)18(27)22-14(17(20)26)10-12-5-4-9-30-12/h3-5,9,13-14,16H,1,6-8,10-11H2,2H3,(H2,20,26)(H,22,27)(H2,21,23,28)
InChIKeyNTPDUZPXZIOICK-UHFFFAOYSA-N
XLogP0.08
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3837219
(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
(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
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 5005413
(2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 162803973
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 3742438
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 7128073
methyl (2R)-3-methyl-2-[[(2S,3S)-1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
CID 7049575
(2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 11866117
1-prop-2-enyl-3-(thiophen-2-ylmethyl)urea
CID 110706901
2-[2-[(2S,4S)-2-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetate
CID 7134277
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 3868364

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 3411765) is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)NC1CCN(C(=O)CSC)C1C(=O)NC(Cc1cccs1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is NTPDUZPXZIOICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S2/c1-3-7-21-19(28)23-13-6-8-24(15(25)11-29-2)16(13)18(27)22-14(17(20)26)10-12-5-4-9-30-12/h3-5,9,13-14,16H,1,6-8,10-11H2,2H3,(H2,20,26)(H,22,27)(H2,21,23,28).
What are the key properties of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 0.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3411765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).