6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine

C42H81BN8O8 — CID 144791224

About 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine

6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine (PubChem CID 144791224) has the molecular formula C42H81BN8O8 and a molecular weight of 836.97 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine
• PubChem CID: 144791224
• Molecular Formula: C42H81BN8O8
• Molecular Weight: 836.97 g/mol
• Exact Mass: 836.63
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine
• SMILES: CCCCCCCCCCNCCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NCB1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)C(C)O.CCCCN
• InChI: InChI=1S/C38H70BN7O8.C4H11N/c1-6-7-8-9-10-11-12-15-19-41-20-17-31(48)42-23-33(50)46-34(26(2)47)36(52)43-24-32(49)45-28(16-13-14-18-40)35(51)44-25-39-53-30-22-27-21-29(37(27,3)4)38(30,5)54-39;1-2-3-4-5/h26-30,34,41,47H,6-25,40H2,1-5H3,(H,42,48)(H,43,52)(H,44,51)(H,45,49)(H,46,50);2-5H2,1H3/t26?,27?,28?,29?,30-,34?,38+;/m1./s1
• InChIKey: BJQGUYDKQOOIIK-AYCWEPLSSA-N
• XLogP: 1.95
• TPSA: 248.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.97
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine (CID 144791224) is 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine is CCCCCCCCCCNCCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NCB1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)C(C)O.CCCCN.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine?

The InChIKey is BJQGUYDKQOOIIK-AYCWEPLSSA-N. The full InChI is InChI=1S/C38H70BN7O8.C4H11N/c1-6-7-8-9-10-11-12-15-19-41-20-17-31(48)42-23-33(50)46-34(26(2)47)36(52)43-24-32(49)45-28(16-13-14-18-40)35(51)44-25-39-53-30-22-27-21-29(37(27,3)4)38(30,5)54-39;1-2-3-4-5/h26-30,34,41,47H,6-25,40H2,1-5H3,(H,42,48)(H,43,52)(H,44,51)(H,45,49)(H,46,50);2-5H2,1H3/t26?,27?,28?,29?,30-,34?,38+;/m1./s1.

What are the key properties of 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine?

6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine has a molecular weight of 836.97 g/mol, XLogP of 1.95, 29 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine is sourced from PubChem (CID 144791224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).