(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C32H48N2O11S — CID 6320851

About (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 6320851) has the molecular formula C32H48N2O11S and a molecular weight of 668.81 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 6320851
• Molecular Formula: C32H48N2O11S
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.30
• IUPAC Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(NS(C)(=O)=O)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C32H48N2O11S/c1-3-4-5-8-11-14-25(35)15-12-9-6-7-10-13-16-26(32(43,31(41)42)22-28(36)37)29(38)33-27(30(39)40)21-23-17-19-24(20-18-23)34-46(2,44)45/h13,16-20,26-27,34,43H,3-12,14-15,21-22H2,1-2H3,(H,33,38)(H,36,37)(H,39,40)(H,41,42)/t26-,27+,32+/m1/s1
• InChIKey: QBANISXLTXTTFS-CUJVHAHTSA-N
• XLogP: 3.90
• TPSA: 224.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 6320851) is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(NS(C)(=O)=O)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is QBANISXLTXTTFS-CUJVHAHTSA-N. The full InChI is InChI=1S/C32H48N2O11S/c1-3-4-5-8-11-14-25(35)15-12-9-6-7-10-13-16-26(32(43,31(41)42)22-28(36)37)29(38)33-27(30(39)40)21-23-17-19-24(20-18-23)34-46(2,44)45/h13,16-20,26-27,34,43H,3-12,14-15,21-22H2,1-2H3,(H,33,38)(H,36,37)(H,39,40)(H,41,42)/t26-,27+,32+/m1/s1.

What are the key properties of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 668.81 g/mol, XLogP of 3.90, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 6320851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).