(2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

C25H31N5O5S — CID 162803973

About (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

(2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 162803973) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 162803973
• Molecular Formula: C25H31N5O5S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.20
• IUPAC Name: (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
• SMILES: COc1cccc(NC(=O)N[C@@H]2CCN(C(=O)CSC)[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)c1
• InChI: InChI=1S/C25H31N5O5S/c1-35-18-10-6-9-17(14-18)27-25(34)29-19-11-12-30(21(31)15-36-2)22(19)24(33)28-20(23(26)32)13-16-7-4-3-5-8-16/h3-10,14,19-20,22H,11-13,15H2,1-2H3,(H2,26,32)(H,28,33)(H2,27,29,34)/t19-,20-,22+/m1/s1
• InChIKey: YKYLQGXNHKLGAB-SJBKTWHCSA-N
• XLogP: 1.36
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (CID 162803973) is (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is COc1cccc(NC(=O)N[C@@H]2CCN(C(=O)CSC)[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)c1.

What is the InChIKey of (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is YKYLQGXNHKLGAB-SJBKTWHCSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-35-18-10-6-9-17(14-18)27-25(34)29-19-11-12-30(21(31)15-36-2)22(19)24(33)28-20(23(26)32)13-16-7-4-3-5-8-16/h3-10,14,19-20,22H,11-13,15H2,1-2H3,(H2,26,32)(H,28,33)(H2,27,29,34)/t19-,20-,22+/m1/s1.

What are the key properties of (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?

(2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162803973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).