methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C32H49BN4O7S — CID 123894696

About methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 123894696) has the molecular formula C32H49BN4O7S and a molecular weight of 644.64 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123894696
• Molecular Formula: C32H49BN4O7S
• Molecular Weight: 644.64 g/mol
• Exact Mass: 644.34
• IUPAC Name: methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCSC)C(=O)NCB1OC2CC3CC(C3(C)C)C2(C)O1)C(C)C
• InChI: InChI=1S/C32H49BN4O7S/c1-19(2)26(37-30(41)42-6)29(40)36-23(15-20-11-9-8-10-12-20)28(39)35-22(13-14-45-7)27(38)34-18-33-43-25-17-21-16-24(31(21,3)4)32(25,5)44-33/h8-12,19,21-26H,13-18H2,1-7H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)
• InChIKey: QRKKAXLEYDWJRF-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.64
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 123894696) is methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCSC)C(=O)NCB1OC2CC3CC(C3(C)C)C2(C)O1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is QRKKAXLEYDWJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49BN4O7S/c1-19(2)26(37-30(41)42-6)29(40)36-23(15-20-11-9-8-10-12-20)28(39)35-22(13-14-45-7)27(38)34-18-33-43-25-17-21-16-24(31(21,3)4)32(25,5)44-33/h8-12,19,21-26H,13-18H2,1-7H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41).

What are the key properties of methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 644.64 g/mol, XLogP of 2.72, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[[1-[[4-methylsulfanyl-1-oxo-1-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylamino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123894696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).