2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid

C52H86N4O22S — CID 158310443

About 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid

2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid (PubChem CID 158310443) has the molecular formula C52H86N4O22S and a molecular weight of 1151.33 g/mol. Its IUPAC name is 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid
• PubChem CID: 158310443
• Molecular Formula: C52H86N4O22S
• Molecular Weight: 1151.33 g/mol
• Exact Mass: 1150.55
• IUPAC Name: 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid
• SMILES: C[C@@H](CSCC(=O)CCCCCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(=O)O
• InChI: InChI=1S/C52H86N4O22S/c1-36(43(60)30-38(31-57)50(69)70)34-79-35-39(58)14-10-8-9-13-37(49(67)68)29-40(59)32-77-27-25-76-24-22-54-47(64)33-78-28-26-75-23-21-53-44(61)19-17-41(51(71)72)56-46(63)20-18-42(52(73)74)55-45(62)15-11-6-4-2-3-5-7-12-16-48(65)66/h36-38,41-42,57H,2-35H2,1H3,(H,53,61)(H,54,64)(H,55,62)(H,56,63)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t36-,37?,38-,41+,42-/m0/s1
• InChIKey: QPOUUTRCXSIJDZ-GDLBNJCTSA-N
• XLogP: 2.17
• TPSA: 411.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 55
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.33
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid?

The IUPAC name of 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid (CID 158310443) is 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid.

What is the SMILES notation for 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid?

The canonical SMILES for 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid is C[C@@H](CSCC(=O)CCCCCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(=O)O.

What is the InChIKey of 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid?

The InChIKey is QPOUUTRCXSIJDZ-GDLBNJCTSA-N. The full InChI is InChI=1S/C52H86N4O22S/c1-36(43(60)30-38(31-57)50(69)70)34-79-35-39(58)14-10-8-9-13-37(49(67)68)29-40(59)32-77-27-25-76-24-22-54-47(64)33-78-28-26-75-23-21-53-44(61)19-17-41(51(71)72)56-46(63)20-18-42(52(73)74)55-45(62)15-11-6-4-2-3-5-7-12-16-48(65)66/h36-38,41-42,57H,2-35H2,1H3,(H,53,61)(H,54,64)(H,55,62)(H,56,63)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t36-,37?,38-,41+,42-/m0/s1.

What are the key properties of 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid?

2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid has a molecular weight of 1151.33 g/mol, XLogP of 2.17, 55 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid is sourced from PubChem (CID 158310443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).