(2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid

C82H143N7O28 — CID 162259040

About (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid

(2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid (PubChem CID 162259040) has the molecular formula C82H143N7O28 and a molecular weight of 1675.07 g/mol. Its IUPAC name is (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid.

Molecular Properties

• Compound Name: (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid
• PubChem CID: 162259040
• Molecular Formula: C82H143N7O28
• Molecular Weight: 1675.07 g/mol
• Exact Mass: 1674.00
• IUPAC Name: (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid
• SMILES: CC(C)(N)C(=O)CC(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C82H143N7O28/c1-82(2,83)70(93)58-63(29-23-25-41-84-74(97)60-115-54-50-111-46-28-32-66(91)59-114-53-51-112-47-43-86-71(94)40-39-68(81(108)109)89-73(96)34-20-16-12-8-4-6-10-14-18-22-36-78(102)103)69(92)57-64(79(104)105)30-24-26-42-85-75(98)61-117-56-52-113-48-44-87-76(99)62-116-55-49-110-45-27-31-65(90)37-38-67(80(106)107)88-72(95)33-19-15-11-7-3-5-9-13-17-21-35-77(100)101/h63-64,67-68H,3-62,83H2,1-2H3,(H,84,97)(H,85,98)(H,86,94)(H,87,99)(H,88,95)(H,89,96)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t63?,64-,67+,68+/m1/s1
• InChIKey: YXWFRWSWTGFHET-WMGMPHJCSA-N
• XLogP: 6.83
• TPSA: 529.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 87
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1675.07
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid?

The IUPAC name of (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid (CID 162259040) is (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid.

What is the SMILES notation for (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid?

The canonical SMILES for (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid is CC(C)(N)C(=O)CC(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid?

The InChIKey is YXWFRWSWTGFHET-WMGMPHJCSA-N. The full InChI is InChI=1S/C82H143N7O28/c1-82(2,83)70(93)58-63(29-23-25-41-84-74(97)60-115-54-50-111-46-28-32-66(91)59-114-53-51-112-47-43-86-71(94)40-39-68(81(108)109)89-73(96)34-20-16-12-8-4-6-10-14-18-22-36-78(102)103)69(92)57-64(79(104)105)30-24-26-42-85-75(98)61-117-56-52-113-48-44-87-76(99)62-116-55-49-110-45-27-31-65(90)37-38-67(80(106)107)88-72(95)33-19-15-11-7-3-5-9-13-17-21-35-77(100)101/h63-64,67-68H,3-62,83H2,1-2H3,(H,84,97)(H,85,98)(H,86,94)(H,87,99)(H,88,95)(H,89,96)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t63?,64-,67+,68+/m1/s1.

What are the key properties of (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid?

(2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid has a molecular weight of 1675.07 g/mol, XLogP of 6.83, 87 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-8-amino-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid is sourced from PubChem (CID 162259040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).