benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane

C36H55N5O7 — CID 143101754

About benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane

benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane (PubChem CID 143101754) has the molecular formula C36H55N5O7 and a molecular weight of 669.86 g/mol. Its IUPAC name is benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane.

Molecular Properties

• Compound Name: benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane
• PubChem CID: 143101754
• Molecular Formula: C36H55N5O7
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.41
• IUPAC Name: benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane
• SMILES: C=CCNC(=O)C(=O)C(C)NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C(=O)OCc2ccccc2)CCCCC1)C(C)(C)C.CCC
• InChI: InChI=1S/C33H47N5O7.C3H8/c1-6-19-34-28(41)25(39)22(2)35-27(40)24-16-13-20-38(24)29(42)26(32(3,4)5)36-31(44)37-33(17-11-8-12-18-33)30(43)45-21-23-14-9-7-10-15-23;1-3-2/h6-7,9-10,14-15,22,24,26H,1,8,11-13,16-21H2,2-5H3,(H,34,41)(H,35,40)(H2,36,37,44);3H2,1-2H3
• InChIKey: DNCKGBBLWDEMSA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	3.93
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 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane?

The IUPAC name of benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane (CID 143101754) is benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane.

What is the SMILES notation for benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane?

The canonical SMILES for benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane is C=CCNC(=O)C(=O)C(C)NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C(=O)OCc2ccccc2)CCCCC1)C(C)(C)C.CCC.

What is the InChIKey of benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane?

The InChIKey is DNCKGBBLWDEMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O7.C3H8/c1-6-19-34-28(41)25(39)22(2)35-27(40)24-16-13-20-38(24)29(42)26(32(3,4)5)36-31(44)37-33(17-11-8-12-18-33)30(43)45-21-23-14-9-7-10-15-23;1-3-2/h6-7,9-10,14-15,22,24,26H,1,8,11-13,16-21H2,2-5H3,(H,34,41)(H,35,40)(H2,36,37,44);3H2,1-2H3.

What are the key properties of benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane?

benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane has a molecular weight of 669.86 g/mol, XLogP of 3.93, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[[1-[2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate;propane is sourced from PubChem (CID 143101754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).