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

C28H32N6O4S — CID 3788366

IUPACN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)NC2CC(C(=O)NC(Cc3ccccc3)C(N)=O)N(C(=O)c3cccn3C)C2)c1
InChIInChI=1S/C28H32N6O4S/c1-33-13-7-12-23(33)27(37)34-17-20(31-28(38)30-19-10-6-11-21(15-19)39-2)16-24(34)26(36)32-22(25(29)35)14-18-8-4-3-5-9-18/h3-13,15,20,22,24H,14,16-17H2,1-2H3,(H2,29,35)(H,32,36)(H2,30,31,38)
InChIKeyUNWKMGIHDNVPDR-UHFFFAOYSA-N
MW548.67 g/mol
LogP2.36
Rot. Bonds9

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

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 3788366) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
PubChem CID3788366
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)NC2CC(C(=O)NC(Cc3ccccc3)C(N)=O)N(C(=O)c3cccn3C)C2)c1
InChIInChI=1S/C28H32N6O4S/c1-33-13-7-12-23(33)27(37)34-17-20(31-28(38)30-19-10-6-11-21(15-19)39-2)16-24(34)26(36)32-22(25(29)35)14-18-8-4-3-5-9-18/h3-13,15,20,22,24H,14,16-17H2,1-2H3,(H2,29,35)(H,32,36)(H2,30,31,38)
InChIKeyUNWKMGIHDNVPDR-UHFFFAOYSA-N
XLogP2.36
TPSA138.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 3788366) is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)NC2CC(C(=O)NC(Cc3ccccc3)C(N)=O)N(C(=O)c3cccn3C)C2)c1.
What is the InChIKey of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The InChIKey is UNWKMGIHDNVPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-33-13-7-12-23(33)27(37)34-17-20(31-28(38)30-19-10-6-11-21(15-19)39-2)16-24(34)26(36)32-22(25(29)35)14-18-8-4-3-5-9-18/h3-13,15,20,22,24H,14,16-17H2,1-2H3,(H2,29,35)(H,32,36)(H2,30,31,38).
What are the key properties of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 2.36, 9 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-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3788366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).