tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate

C59H86BN3O9 — CID 159994528

About tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate

tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate (PubChem CID 159994528) has the molecular formula C59H86BN3O9 and a molecular weight of 992.16 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 159994528
• Molecular Formula: C59H86BN3O9
• Molecular Weight: 992.16 g/mol
• Exact Mass: 991.65
• IUPAC Name: tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)[C@@H](CC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)B1OC2CC3CC(C3(C)C)C2(C)O1.CC(C)CCNC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C39H55BN2O6.C20H31NO3/c1-25(2)19-34(40-47-33-24-29-23-32(38(29,6)7)39(33,8)48-40)42-35(44)28(20-26-15-11-9-12-16-26)22-31(43)30(21-27-17-13-10-14-18-27)41-36(45)46-37(3,4)5;1-15(2)11-12-21-19(23)17(13-16-9-7-6-8-10-16)14-18(22)24-20(3,4)5/h9-18,25,28-30,32-34H,19-24H2,1-8H3,(H,41,45)(H,42,44);6-10,15,17H,11-14H2,1-5H3,(H,21,23)/t28-,29?,30?,32?,33?,34?,39?;17-/m11/s1
• InChIKey: OHJJGHUGKXAHRX-CBOLZJMHSA-N
• XLogP: 10.48
• TPSA: 158.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.16
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate (CID 159994528) is tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate is CC(C)CC(NC(=O)[C@@H](CC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)B1OC2CC3CC(C3(C)C)C2(C)O1.CC(C)CCNC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1ccccc1.

What is the InChIKey of tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is OHJJGHUGKXAHRX-CBOLZJMHSA-N. The full InChI is InChI=1S/C39H55BN2O6.C20H31NO3/c1-25(2)19-34(40-47-33-24-29-23-32(38(29,6)7)39(33,8)48-40)42-35(44)28(20-26-15-11-9-12-16-26)22-31(43)30(21-27-17-13-10-14-18-27)41-36(45)46-37(3,4)5;1-15(2)11-12-21-19(23)17(13-16-9-7-6-8-10-16)14-18(22)24-20(3,4)5/h9-18,25,28-30,32-34H,19-24H2,1-8H3,(H,41,45)(H,42,44);6-10,15,17H,11-14H2,1-5H3,(H,21,23)/t28-,29?,30?,32?,33?,34?,39?;17-/m11/s1.

What are the key properties of tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 992.16 g/mol, XLogP of 10.48, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-benzyl-4-(3-methylbutylamino)-4-oxobutanoate;tert-butyl N-[(5R)-5-benzyl-6-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 159994528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).