1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane

C37H72N6O5S — CID 143104251

About 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane

1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143104251) has the molecular formula C37H72N6O5S and a molecular weight of 713.09 g/mol. Its IUPAC name is 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

• Compound Name: 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane
• PubChem CID: 143104251
• Molecular Formula: C37H72N6O5S
• Molecular Weight: 713.09 g/mol
• Exact Mass: 712.53
• IUPAC Name: 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane
• SMILES: C=CCNC(=O)C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(SC)C(C)C)C(C)(C)C)C(C)(C)C.CC.CCC
• InChI: InChI=1S/C32H58N6O5S.C3H8.C2H6/c1-13-16-33-28(41)25(39)22(18-20(2)3)34-27(40)23-15-14-17-37(23)29(42)26(32(9,10)11)36-30(43)35-24(31(6,7)8)19-38(44-12)21(4)5;1-3-2;1-2/h13,20-24,26H,1,14-19H2,2-12H3,(H,33,41)(H,34,40)(H2,35,36,43);3H2,1-2H3;1-2H3
• InChIKey: YDOBJNGROZHAOW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.09
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The IUPAC name of 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane (CID 143104251) is 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane.

What is the SMILES notation for 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The canonical SMILES for 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane is C=CCNC(=O)C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(SC)C(C)C)C(C)(C)C)C(C)(C)C.CC.CCC.

What is the InChIKey of 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The InChIKey is YDOBJNGROZHAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N6O5S.C3H8.C2H6/c1-13-16-33-28(41)25(39)22(18-20(2)3)34-27(40)23-15-14-17-37(23)29(42)26(32(9,10)11)36-30(43)35-24(31(6,7)8)19-38(44-12)21(4)5;1-3-2;1-2/h13,20-24,26H,1,14-19H2,2-12H3,(H,33,41)(H,34,40)(H2,35,36,43);3H2,1-2H3;1-2H3.

What are the key properties of 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 713.09 g/mol, XLogP of 5.94, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,3-dimethyl-1-[methylsulfanyl(propan-2-yl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143104251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).