1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C28H47N5O6S — CID 143106058

About 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143106058) has the molecular formula C28H47N5O6S and a molecular weight of 581.78 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143106058
• Molecular Formula: C28H47N5O6S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.32
• IUPAC Name: 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CC)C1CCCS1=O)C(C)(C)C
• InChI: InChI=1S/C28H47N5O6S/c1-7-12-19(22(34)25(36)29-15-8-2)30-24(35)20-13-10-16-33(20)26(37)23(28(4,5)6)32-27(38)31-18(9-3)21-14-11-17-40(21)39/h8,18-21,23H,2,7,9-17H2,1,3-6H3,(H,29,36)(H,30,35)(H2,31,32,38)
• InChIKey: DJKZFFAVKMSKGW-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 143106058) is 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CC)C1CCCS1=O)C(C)(C)C.

What is the InChIKey of 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is DJKZFFAVKMSKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O6S/c1-7-12-19(22(34)25(36)29-15-8-2)30-24(35)20-13-10-16-33(20)26(37)23(28(4,5)6)32-27(38)31-18(9-3)21-14-11-17-40(21)39/h8,18-21,23H,2,7,9-17H2,1,3-6H3,(H,29,36)(H,30,35)(H2,31,32,38).

What are the key properties of 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 581.78 g/mol, XLogP of 1.54, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143106058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).