N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

C28H37N5O4S — CID 3771544

IUPACN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)NC2CC(C(=O)NC(Cc3ccccc3)C(N)=O)N(C(=O)CC(C)(C)C)C2)c1
InChIInChI=1S/C28H37N5O4S/c1-28(2,3)16-24(34)33-17-20(31-27(37)30-19-11-8-12-21(14-19)38-4)15-23(33)26(36)32-22(25(29)35)13-18-9-6-5-7-10-18/h5-12,14,20,22-23H,13,15-17H2,1-4H3,(H2,29,35)(H,32,36)(H2,30,31,37)
InChIKeyRNIQVGWIADCBSR-UHFFFAOYSA-N
MW539.70 g/mol
LogP3.15
Rot. Bonds9

About N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 3771544) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
PubChem CID3771544
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)NC2CC(C(=O)NC(Cc3ccccc3)C(N)=O)N(C(=O)CC(C)(C)C)C2)c1
InChIInChI=1S/C28H37N5O4S/c1-28(2,3)16-24(34)33-17-20(31-27(37)30-19-11-8-12-21(14-19)38-4)15-23(33)26(36)32-22(25(29)35)13-18-9-6-5-7-10-18/h5-12,14,20,22-23H,13,15-17H2,1-4H3,(H2,29,35)(H,32,36)(H2,30,31,37)
InChIKeyRNIQVGWIADCBSR-UHFFFAOYSA-N
XLogP3.15
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 3771544) is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)NC2CC(C(=O)NC(Cc3ccccc3)C(N)=O)N(C(=O)CC(C)(C)C)C2)c1.
What is the InChIKey of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The InChIKey is RNIQVGWIADCBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-28(2,3)16-24(34)33-17-20(31-27(37)30-19-11-8-12-21(14-19)38-4)15-23(33)26(36)32-22(25(29)35)13-18-9-6-5-7-10-18/h5-12,14,20,22-23H,13,15-17H2,1-4H3,(H2,29,35)(H,32,36)(H2,30,31,37).
What are the key properties of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 3.15, 9 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-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3771544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).