benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane

C37H56F3N5O7 — CID 143350689

About benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane

benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane (PubChem CID 143350689) has the molecular formula C37H56F3N5O7 and a molecular weight of 739.88 g/mol. Its IUPAC name is benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane.

Molecular Properties

• Compound Name: benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane
• PubChem CID: 143350689
• Molecular Formula: C37H56F3N5O7
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.41
• IUPAC Name: benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)NCC(=O)OCc1ccccc1)C(C)(C)C.CC.FC(F)(F)CC1CC1
• InChI: InChI=1S/C30H43N5O7.C5H7F3.C2H6/c1-6-12-21(24(37)27(39)31-16-7-2)33-26(38)22-15-11-17-35(22)28(40)25(30(3,4)5)34-29(41)32-18-23(36)42-19-20-13-9-8-10-14-20;6-5(7,8)3-4-1-2-4;1-2/h7-10,13-14,21-22,25H,2,6,11-12,15-19H2,1,3-5H3,(H,31,39)(H,33,38)(H2,32,34,41);4H,1-3H2;1-2H3
• InChIKey: MHNZRQZCEDJPDM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	4.97
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 benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane?

The IUPAC name of benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane (CID 143350689) is benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane.

What is the SMILES notation for benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane?

The canonical SMILES for benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)NCC(=O)OCc1ccccc1)C(C)(C)C.CC.FC(F)(F)CC1CC1.

What is the InChIKey of benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane?

The InChIKey is MHNZRQZCEDJPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O7.C5H7F3.C2H6/c1-6-12-21(24(37)27(39)31-16-7-2)33-26(38)22-15-11-17-35(22)28(40)25(30(3,4)5)34-29(41)32-18-23(36)42-19-20-13-9-8-10-14-20;6-5(7,8)3-4-1-2-4;1-2/h7-10,13-14,21-22,25H,2,6,11-12,15-19H2,1,3-5H3,(H,31,39)(H,33,38)(H2,32,34,41);4H,1-3H2;1-2H3.

What are the key properties of benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane?

benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane has a molecular weight of 739.88 g/mol, XLogP of 4.97, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane is sourced from PubChem (CID 143350689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).