(3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid

C48H85BN4O9 — CID 159221131

About (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid

(3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid (PubChem CID 159221131) has the molecular formula C48H85BN4O9 and a molecular weight of 873.04 g/mol. Its IUPAC name is (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid.

Molecular Properties

• Compound Name: (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
• PubChem CID: 159221131
• Molecular Formula: C48H85BN4O9
• Molecular Weight: 873.04 g/mol
• Exact Mass: 872.64
• IUPAC Name: (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C48H85BN4O9/c1-7-8-9-10-11-12-13-14-15-16-17-23-37(54)29-35(22-18-20-25-50)46(60)53-39(32-44(57)58)40(55)27-33(2)45(59)52-38(24-19-21-26-51)41(56)28-34(3)49-61-43-31-36-30-42(47(36,4)5)48(43,6)62-49/h33-36,38-39,42-43H,7-32,50-51H2,1-6H3,(H,52,59)(H,53,60)(H,57,58)/t33-,34-,35-,36+,38+,39+,42+,43-,48+/m1/s1
• InChIKey: WGPVQHOUBDPYTE-BJCOOUHLSA-N
• XLogP: 7.64
• TPSA: 217.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.04
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?

The IUPAC name of (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid (CID 159221131) is (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid.

What is the SMILES notation for (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?

The canonical SMILES for (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid is CCCCCCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?

The InChIKey is WGPVQHOUBDPYTE-BJCOOUHLSA-N. The full InChI is InChI=1S/C48H85BN4O9/c1-7-8-9-10-11-12-13-14-15-16-17-23-37(54)29-35(22-18-20-25-50)46(60)53-39(32-44(57)58)40(55)27-33(2)45(59)52-38(24-19-21-26-51)41(56)28-34(3)49-61-43-31-36-30-42(47(36,4)5)48(43,6)62-49/h33-36,38-39,42-43H,7-32,50-51H2,1-6H3,(H,52,59)(H,53,60)(H,57,58)/t33-,34-,35-,36+,38+,39+,42+,43-,48+/m1/s1.

What are the key properties of (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?

(3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid has a molecular weight of 873.04 g/mol, XLogP of 7.64, 35 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid is sourced from PubChem (CID 159221131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).