3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide

C29H45N5O8S — CID 166824102

About 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide

3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide (PubChem CID 166824102) has the molecular formula C29H45N5O8S and a molecular weight of 623.77 g/mol. Its IUPAC name is 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide.

Molecular Properties

• Compound Name: 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide
• PubChem CID: 166824102
• Molecular Formula: C29H45N5O8S
• Molecular Weight: 623.77 g/mol
• Exact Mass: 623.30
• IUPAC Name: 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NS(=O)c1ccc(NC=O)cc1)OC)N(C)C(=O)CNC=O
• InChI: InChI=1S/C29H45N5O8S/c1-7-19(2)27(33(4)26(38)16-30-17-35)24(41-5)15-25(37)34-14-8-9-23(34)28(42-6)20(3)29(39)32-43(40)22-12-10-21(11-13-22)31-18-36/h10-13,17-20,23-24,27-28H,7-9,14-16H2,1-6H3,(H,30,35)(H,31,36)(H,32,39)
• InChIKey: UOXQWEFXSLJEIQ-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.77
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide?

The IUPAC name of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide (CID 166824102) is 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide.

What is the SMILES notation for 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide?

The canonical SMILES for 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NS(=O)c1ccc(NC=O)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]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide?

The InChIKey is UOXQWEFXSLJEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O8S/c1-7-19(2)27(33(4)26(38)16-30-17-35)24(41-5)15-25(37)34-14-8-9-23(34)28(42-6)20(3)29(39)32-43(40)22-12-10-21(11-13-22)31-18-36/h10-13,17-20,23-24,27-28H,7-9,14-16H2,1-6H3,(H,30,35)(H,31,36)(H,32,39).

What are the key properties of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide?

3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide has a molecular weight of 623.77 g/mol, XLogP of 1.06, 18 rotatable bonds, 3 hydrogen bond donors, and 8 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]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide is sourced from PubChem (CID 166824102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).