18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid

C41H66N4O8S2 — CID 59471381

About 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid

18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid (PubChem CID 59471381) has the molecular formula C41H66N4O8S2 and a molecular weight of 807.13 g/mol. Its IUPAC name is 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid
• PubChem CID: 59471381
• Molecular Formula: C41H66N4O8S2
• Molecular Weight: 807.13 g/mol
• Exact Mass: 806.43
• IUPAC Name: 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid
• SMILES: NC(=O)[C@@H](CC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)C1)Cc1ccc(O)cc1
• InChI: InChI=1S/C41H66N4O8S2/c42-34-29-55-54-28-32(36(47)26-31(40(43)52)25-30-20-22-33(46)23-21-30)27-37(48)35(45-41(34)53)17-15-16-24-44-38(49)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-39(50)51/h20-23,31-32,34-35,46H,1-19,24-29,42H2,(H2,43,52)(H,44,49)(H,45,53)(H,50,51)/t31-,32+,34+,35+/m1/s1
• InChIKey: HQMFKTKANFFYLS-YBNQVUPSSA-N
• XLogP: 6.39
• TPSA: 218.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.13
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid (CID 59471381) is 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid is NC(=O)[C@@H](CC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)C1)Cc1ccc(O)cc1.

What is the InChIKey of 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid?

The InChIKey is HQMFKTKANFFYLS-YBNQVUPSSA-N. The full InChI is InChI=1S/C41H66N4O8S2/c42-34-29-55-54-28-32(36(47)26-31(40(43)52)25-30-20-22-33(46)23-21-30)27-37(48)35(45-41(34)53)17-15-16-24-44-38(49)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-39(50)51/h20-23,31-32,34-35,46H,1-19,24-29,42H2,(H2,43,52)(H,44,49)(H,45,53)(H,50,51)/t31-,32+,34+,35+/m1/s1.

What are the key properties of 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid?

18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid has a molecular weight of 807.13 g/mol, XLogP of 6.39, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 59471381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).