6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide

C44H83BN8O8 — CID 123941876

About 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide

6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide (PubChem CID 123941876) has the molecular formula C44H83BN8O8 and a molecular weight of 863.01 g/mol. Its IUPAC name is 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide
• PubChem CID: 123941876
• Molecular Formula: C44H83BN8O8
• Molecular Weight: 863.01 g/mol
• Exact Mass: 862.64
• IUPAC Name: 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide
• SMILES: CCCCCCCCCNCCCC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)B1OC2CC3CC(C3(C)C)C2(C)O1)C(C)O
• InChI: InChI=1S/C44H83BN8O8/c1-8-9-10-11-12-13-18-25-48-26-19-22-37(55)51-33(20-14-16-23-46)41(58)53-38(30(3)54)42(59)49-29(2)39(56)52-34(21-15-17-24-47)40(57)50-31(4)45-60-36-28-32-27-35(43(32,5)6)44(36,7)61-45/h29-36,38,48,54H,8-28,46-47H2,1-7H3,(H,49,59)(H,50,57)(H,51,55)(H,52,56)(H,53,58)
• InChIKey: PWRLPTOJAHAEPF-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 248.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.01
LogP ≤ 5	2.48
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-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide?

The IUPAC name of 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide (CID 123941876) is 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide.

What is the SMILES notation for 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide?

The canonical SMILES for 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide is CCCCCCCCCNCCCC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)B1OC2CC3CC(C3(C)C)C2(C)O1)C(C)O.

What is the InChIKey of 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide?

The InChIKey is PWRLPTOJAHAEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83BN8O8/c1-8-9-10-11-12-13-18-25-48-26-19-22-37(55)51-33(20-14-16-23-46)41(58)53-38(30(3)54)42(59)49-29(2)39(56)52-34(21-15-17-24-47)40(57)50-31(4)45-60-36-28-32-27-35(43(32,5)6)44(36,7)61-45/h29-36,38,48,54H,8-28,46-47H2,1-7H3,(H,49,59)(H,50,57)(H,51,55)(H,52,56)(H,53,58).

What are the key properties of 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide?

6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide has a molecular weight of 863.01 g/mol, XLogP of 2.48, 31 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[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]-2-[4-(nonylamino)butanoylamino]hexanamide is sourced from PubChem (CID 123941876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).