4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C43H64BFN6O11 — CID 75000234

About 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 75000234) has the molecular formula C43H64BFN6O11 and a molecular weight of 870.83 g/mol. Its IUPAC name is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 75000234
• Molecular Formula: C43H64BFN6O11
• Molecular Weight: 870.83 g/mol
• Exact Mass: 870.47
• IUPAC Name: 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCc1ccc(F)cc1)B1OC2CC3CC(C3(C)C)C2(C)O1)C(C)C
• InChI: InChI=1S/C43H64BFN6O11/c1-22(2)35(49-38(57)28(15-17-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-18-8-9-29(51)39(58)48-32(16-12-24-10-13-26(45)14-11-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h10-11,13-14,22-23,25,27-32,35-36H,8-9,12,15-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)
• InChIKey: JAXFJECJQZDFJS-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 255.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.83
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 75000234) is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCc1ccc(F)cc1)B1OC2CC3CC(C3(C)C)C2(C)O1)C(C)C.

What is the InChIKey of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JAXFJECJQZDFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64BFN6O11/c1-22(2)35(49-38(57)28(15-17-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-18-8-9-29(51)39(58)48-32(16-12-24-10-13-26(45)14-11-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h10-11,13-14,22-23,25,27-32,35-36H,8-9,12,15-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55).

What are the key properties of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 870.83 g/mol, XLogP of 1.93, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-[2-[[3-(4-fluorophenyl)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 75000234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).