1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide

C31H55N5O7S — CID 143356304

About 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide

1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide (PubChem CID 143356304) has the molecular formula C31H55N5O7S and a molecular weight of 641.88 g/mol. Its IUPAC name is 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 143356304
• Molecular Formula: C31H55N5O7S
• Molecular Weight: 641.88 g/mol
• Exact Mass: 641.38
• IUPAC Name: 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCC(CC)(CS(=O)C(C)(C)C)NC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)C(=O)NC1CC1)C(C)(C)OC
• InChI: InChI=1S/C31H55N5O7S/c1-9-11-12-17-31(10-2,20-44(42)29(3,4)5)35-28(41)34-24(30(6,7)43-8)27(40)36-18-13-14-22(36)25(38)32-19-23(37)26(39)33-21-15-16-21/h21-22,24H,9-20H2,1-8H3,(H,32,38)(H,33,39)(H2,34,35,41)
• InChIKey: RNORWQMXZFEYPQ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.88
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide (CID 143356304) is 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide is CCCCCC(CC)(CS(=O)C(C)(C)C)NC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)C(=O)NC1CC1)C(C)(C)OC.

What is the InChIKey of 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?

The InChIKey is RNORWQMXZFEYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N5O7S/c1-9-11-12-17-31(10-2,20-44(42)29(3,4)5)35-28(41)34-24(30(6,7)43-8)27(40)36-18-13-14-22(36)25(38)32-19-23(37)26(39)33-21-15-16-21/h21-22,24H,9-20H2,1-8H3,(H,32,38)(H,33,39)(H2,34,35,41).

What are the key properties of 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?

1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 641.88 g/mol, XLogP of 2.31, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143356304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).