(2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide

C35H63BN2O5 — CID 123946682

About (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide

(2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide (PubChem CID 123946682) has the molecular formula C35H63BN2O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide.

Molecular Properties

• Compound Name: (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide
• PubChem CID: 123946682
• Molecular Formula: C35H63BN2O5
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.48
• IUPAC Name: (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide
• SMILES: CCCCCCCCCC(=O)C[C@@H](CNC(=O)CCCCC)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C35H63BN2O5/c1-8-10-12-13-14-15-17-18-28(39)21-26(24-37-32(40)19-16-11-9-2)33(41)38-31(20-25(3)4)36-42-30-23-27-22-29(34(27,5)6)35(30,7)43-36/h25-27,29-31H,8-24H2,1-7H3,(H,37,40)(H,38,41)/t26-,27-,29-,30+,31-,35-/m0/s1
• InChIKey: OXHHPDSVGDJJCB-LROSTOAQSA-N
• XLogP: 7.20
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide?

The IUPAC name of (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide (CID 123946682) is (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide.

What is the SMILES notation for (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide?

The canonical SMILES for (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide is CCCCCCCCCC(=O)C[C@@H](CNC(=O)CCCCC)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide?

The InChIKey is OXHHPDSVGDJJCB-LROSTOAQSA-N. The full InChI is InChI=1S/C35H63BN2O5/c1-8-10-12-13-14-15-17-18-28(39)21-26(24-37-32(40)19-16-11-9-2)33(41)38-31(20-25(3)4)36-42-30-23-27-22-29(34(27,5)6)35(30,7)43-36/h25-27,29-31H,8-24H2,1-7H3,(H,37,40)(H,38,41)/t26-,27-,29-,30+,31-,35-/m0/s1.

What are the key properties of (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide?

(2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide has a molecular weight of 602.71 g/mol, XLogP of 7.20, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide is sourced from PubChem (CID 123946682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).