benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate

C30H35N3O7S — CID 70008201

About benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate

benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate (PubChem CID 70008201) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate
• PubChem CID: 70008201
• Molecular Formula: C30H35N3O7S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.22
• IUPAC Name: benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)[C@@H](N)C(O)C(C)NS(=O)(=O)c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C30H35N3O7S/c1-18(2)15-24(32-30(36)39-17-20-9-5-4-6-10-20)29(35)27(31)28(34)19(3)33-41(37,38)21-13-14-26-23(16-21)22-11-7-8-12-25(22)40-26/h4-14,16,18-19,24,27-28,33-34H,15,17,31H2,1-3H3,(H,32,36)/t19?,24-,27-,28?/m0/s1
• InChIKey: KBGBZNKCBVCNBN-IGXYHDCUSA-N
• XLogP: 3.85
• TPSA: 160.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate?

The IUPAC name of benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate (CID 70008201) is benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate.

What is the SMILES notation for benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate?

The canonical SMILES for benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)[C@@H](N)C(O)C(C)NS(=O)(=O)c1ccc2oc3ccccc3c2c1.

What is the InChIKey of benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate?

The InChIKey is KBGBZNKCBVCNBN-IGXYHDCUSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-18(2)15-24(32-30(36)39-17-20-9-5-4-6-10-20)29(35)27(31)28(34)19(3)33-41(37,38)21-13-14-26-23(16-21)22-11-7-8-12-25(22)40-26/h4-14,16,18-19,24,27-28,33-34H,15,17,31H2,1-3H3,(H,32,36)/t19?,24-,27-,28?/m0/s1.

What are the key properties of benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate?

benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate has a molecular weight of 581.69 g/mol, XLogP of 3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate is sourced from PubChem (CID 70008201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).