N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide

C42H78BN9O8 — CID 123770226

About N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide

N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide (PubChem CID 123770226) has the molecular formula C42H78BN9O8 and a molecular weight of 847.95 g/mol. Its IUPAC name is N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide
• PubChem CID: 123770226
• Molecular Formula: C42H78BN9O8
• Molecular Weight: 847.95 g/mol
• Exact Mass: 847.61
• IUPAC Name: N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide
• SMILES: CCCCCCN1CCNC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)B2OC3CC4CC(C4(C)C)C3(C)O2)C(C)O)C1
• InChI: InChI=1S/C42H78BN9O8/c1-8-9-10-15-21-52-22-20-46-32(25-52)39(57)50-31(17-12-14-19-45)38(56)51-35(27(3)53)40(58)47-26(2)36(54)49-30(16-11-13-18-44)37(55)48-28(4)43-59-34-24-29-23-33(41(29,5)6)42(34,7)60-43/h26-35,46,53H,8-25,44-45H2,1-7H3,(H,47,58)(H,48,55)(H,49,54)(H,50,57)(H,51,56)
• InChIKey: BAYKNQSTTHRUSX-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 251.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.95
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide?

The IUPAC name of N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide (CID 123770226) is N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide.

What is the SMILES notation for N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide?

The canonical SMILES for N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide is CCCCCCN1CCNC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)B2OC3CC4CC(C4(C)C)C3(C)O2)C(C)O)C1.

What is the InChIKey of N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide?

The InChIKey is BAYKNQSTTHRUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78BN9O8/c1-8-9-10-15-21-52-22-20-46-32(25-52)39(57)50-31(17-12-14-19-45)38(56)51-35(27(3)53)40(58)47-26(2)36(54)49-30(16-11-13-18-44)37(55)48-28(4)43-59-34-24-29-23-33(41(29,5)6)42(34,7)60-43/h26-35,46,53H,8-25,44-45H2,1-7H3,(H,47,58)(H,48,55)(H,49,54)(H,50,57)(H,51,56).

What are the key properties of N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide?

N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide has a molecular weight of 847.95 g/mol, XLogP of 0.21, 25 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide is sourced from PubChem (CID 123770226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).