N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

C21H29N5O4S — CID 5005413

IUPACN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)NC1CC(C(=O)NC(Cc2ccccc2)C(N)=O)N(C(=O)CSC)C1
InChIInChI=1S/C21H29N5O4S/c1-3-9-23-21(30)24-15-11-17(26(12-15)18(27)13-31-2)20(29)25-16(19(22)28)10-14-7-5-4-6-8-14/h3-8,15-17H,1,9-13H2,2H3,(H2,22,28)(H,25,29)(H2,23,24,30)
InChIKeyQQXWEQAEWFLMJY-UHFFFAOYSA-N
MW447.56 g/mol
LogP0.02
Rot. Bonds10

About N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 5005413) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID5005413
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)NC1CC(C(=O)NC(Cc2ccccc2)C(N)=O)N(C(=O)CSC)C1
InChIInChI=1S/C21H29N5O4S/c1-3-9-23-21(30)24-15-11-17(26(12-15)18(27)13-31-2)20(29)25-16(19(22)28)10-14-7-5-4-6-8-14/h3-8,15-17H,1,9-13H2,2H3,(H2,22,28)(H,25,29)(H2,23,24,30)
InChIKeyQQXWEQAEWFLMJY-UHFFFAOYSA-N
XLogP0.02
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 5005413) is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)NC1CC(C(=O)NC(Cc2ccccc2)C(N)=O)N(C(=O)CSC)C1.
What is the InChIKey of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is QQXWEQAEWFLMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-3-9-23-21(30)24-15-11-17(26(12-15)18(27)13-31-2)20(29)25-16(19(22)28)10-14-7-5-4-6-8-14/h3-8,15-17H,1,9-13H2,2H3,(H2,22,28)(H,25,29)(H2,23,24,30).
What are the key properties of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 0.02, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 5005413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).