1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane

C35H67F3N6O6S — CID 143363442

About 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane

1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane (PubChem CID 143363442) has the molecular formula C35H67F3N6O6S and a molecular weight of 757.02 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane
• PubChem CID: 143363442
• Molecular Formula: C35H67F3N6O6S
• Molecular Weight: 757.02 g/mol
• Exact Mass: 756.48
• IUPAC Name: 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane
• SMILES: C=CCNC(=O)C(=O)C(C)NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)NCC(=O)N(C)C(C)C)C(C)(C)C.CC.CCC.CCC(F)(F)F.CSC
• InChI: InChI=1S/C25H42N6O6.C3H5F3.C3H8.C2H6S.C2H6/c1-9-12-26-22(35)19(33)16(4)28-21(34)17-11-10-13-31(17)23(36)20(25(5,6)7)29-24(37)27-14-18(32)30(8)15(2)3;1-2-3(4,5)6;2*1-3-2;1-2/h9,15-17,20H,1,10-14H2,2-8H3,(H,26,35)(H,28,34)(H2,27,29,37);2H2,1H3;3H2,1-2H3;1-2H3;1-2H3/t16?,17?,20-;;;;/m1..../s1
• InChIKey: XUMCHJIVLAHMLA-VOHVWEBJSA-N
• XLogP: 5.31
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.02
LogP ≤ 5	5.31
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane?

The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane (CID 143363442) is 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane.

What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane?

The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane is C=CCNC(=O)C(=O)C(C)NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)NCC(=O)N(C)C(C)C)C(C)(C)C.CC.CCC.CCC(F)(F)F.CSC.

What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane?

The InChIKey is XUMCHJIVLAHMLA-VOHVWEBJSA-N. The full InChI is InChI=1S/C25H42N6O6.C3H5F3.C3H8.C2H6S.C2H6/c1-9-12-26-22(35)19(33)16(4)28-21(34)17-11-10-13-31(17)23(36)20(25(5,6)7)29-24(37)27-14-18(32)30(8)15(2)3;1-2-3(4,5)6;2*1-3-2;1-2/h9,15-17,20H,1,10-14H2,2-8H3,(H,26,35)(H,28,34)(H2,27,29,37);2H2,1H3;3H2,1-2H3;1-2H3;1-2H3/t16?,17?,20-;;;;/m1..../s1.

What are the key properties of 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane?

1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane has a molecular weight of 757.02 g/mol, XLogP of 5.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3,3-dimethyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide;ethane;methylsulfanylmethane;propane;1,1,1-trifluoropropane is sourced from PubChem (CID 143363442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).