(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide

C48H83BN4O10 — CID 159617172

About (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide

(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide (PubChem CID 159617172) has the molecular formula C48H83BN4O10 and a molecular weight of 887.02 g/mol. Its IUPAC name is (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide.

Molecular Properties

• Compound Name: (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide
• PubChem CID: 159617172
• Molecular Formula: C48H83BN4O10
• Molecular Weight: 887.02 g/mol
• Exact Mass: 886.62
• IUPAC Name: (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide
• SMILES: CCCCCCCCCCCC(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)O
• InChI: InChI=1S/C48H83BN4O10/c1-8-9-10-11-12-13-14-15-16-21-36(55)22-19-23-37(56)27-34(20-17-18-24-50)46(61)53-44(33(4)54)40(58)25-31(2)45(60)52-38(30-43(51)59)39(57)26-32(3)49-62-42-29-35-28-41(47(35,5)6)48(42,7)63-49/h31-35,38,41-42,44,54H,8-30,50H2,1-7H3,(H2,51,59)(H,52,60)(H,53,61)/t31-,32-,33?,34-,35+,38+,41+,42?,44+,48+/m1/s1
• InChIKey: HOIDHABZYXTVSQ-NFCFPHCNSA-N
• XLogP: 6.25
• TPSA: 234.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.02
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	5
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 (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide?

The IUPAC name of (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide (CID 159617172) is (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide.

What is the SMILES notation for (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide?

The canonical SMILES for (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide is CCCCCCCCCCCC(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)O.

What is the InChIKey of (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide?

The InChIKey is HOIDHABZYXTVSQ-NFCFPHCNSA-N. The full InChI is InChI=1S/C48H83BN4O10/c1-8-9-10-11-12-13-14-15-16-21-36(55)22-19-23-37(56)27-34(20-17-18-24-50)46(61)53-44(33(4)54)40(58)25-31(2)45(60)52-38(30-43(51)59)39(57)26-32(3)49-62-42-29-35-28-41(47(35,5)6)48(42,7)63-49/h31-35,38,41-42,44,54H,8-30,50H2,1-7H3,(H2,51,59)(H,52,60)(H,53,61)/t31-,32-,33?,34-,35+,38+,41+,42?,44+,48+/m1/s1.

What are the key properties of (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide?

(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide has a molecular weight of 887.02 g/mol, XLogP of 6.25, 34 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide is sourced from PubChem (CID 159617172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).