3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide

C32H52N6O8S — CID 166824121

About 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide

3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide (PubChem CID 166824121) has the molecular formula C32H52N6O8S and a molecular weight of 680.87 g/mol. Its IUPAC name is 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide
• PubChem CID: 166824121
• Molecular Formula: C32H52N6O8S
• Molecular Weight: 680.87 g/mol
• Exact Mass: 680.36
• IUPAC Name: 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)NS(=O)Cc1ccc(NC)cc1)OC)N(C)C(=O)CNC=O
• InChI: InChI=1S/C32H52N6O8S/c1-8-21(2)30(37(5)29(42)18-34-20-39)26(45-6)16-28(41)38-15-9-10-25(38)31(46-7)22(3)32(43)35-17-27(40)36-47(44)19-23-11-13-24(33-4)14-12-23/h11-14,20-22,25-26,30-31,33H,8-10,15-19H2,1-7H3,(H,34,39)(H,35,43)(H,36,40)
• InChIKey: SYXIAGBMSFYDSH-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.87
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide?

The IUPAC name of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide (CID 166824121) is 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide.

What is the SMILES notation for 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide?

The canonical SMILES for 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)NS(=O)Cc1ccc(NC)cc1)OC)N(C)C(=O)CNC=O.

What is the InChIKey of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide?

The InChIKey is SYXIAGBMSFYDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N6O8S/c1-8-21(2)30(37(5)29(42)18-34-20-39)26(45-6)16-28(41)38-15-9-10-25(38)31(46-7)22(3)32(43)35-17-27(40)36-47(44)19-23-11-13-24(33-4)14-12-23/h11-14,20-22,25-26,30-31,33H,8-10,15-19H2,1-7H3,(H,34,39)(H,35,43)(H,36,40).

What are the key properties of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide?

3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide has a molecular weight of 680.87 g/mol, XLogP of 0.79, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide is sourced from PubChem (CID 166824121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).