(3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide

C52H94N8O22 — CID 174152948

About (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide

(3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide (PubChem CID 174152948) has the molecular formula C52H94N8O22 and a molecular weight of 1183.36 g/mol. Its IUPAC name is (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide.

Molecular Properties

• Compound Name: (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide
• PubChem CID: 174152948
• Molecular Formula: C52H94N8O22
• Molecular Weight: 1183.36 g/mol
• Exact Mass: 1182.65
• IUPAC Name: (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide
• SMILES: COCC(CO)CCCCNC(=O)C[C@H](CCCCNC(=O)COCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)NC(=O)CCCNC(=O)COCCNC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C52H94N8O22/c1-33(64)58-45-49(74)47(72)37(28-62)81-51(45)79-22-9-6-14-39(66)56-20-24-77-31-43(70)54-18-8-5-13-36(26-42(69)53-17-7-4-12-35(27-61)30-76-3)60-41(68)15-10-19-55-44(71)32-78-25-21-57-40(67)16-11-23-80-52-46(59-34(2)65)50(75)48(73)38(29-63)82-52/h35-38,45-52,61-63,72-75H,4-32H2,1-3H3,(H,53,69)(H,54,70)(H,55,71)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,68)/t35?,36-,37?,38?,45?,46?,47-,48-,49+,50+,51+,52+/m0/s1
• InChIKey: YELCAYYNAIUYKM-WGKUIVKZSA-N
• XLogP: -5.28
• TPSA: 439.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.36
LogP ≤ 5	-5.28
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide?

The IUPAC name of (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide (CID 174152948) is (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide.

What is the SMILES notation for (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide?

The canonical SMILES for (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide is COCC(CO)CCCCNC(=O)C[C@H](CCCCNC(=O)COCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)NC(=O)CCCNC(=O)COCCNC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.

What is the InChIKey of (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide?

The InChIKey is YELCAYYNAIUYKM-WGKUIVKZSA-N. The full InChI is InChI=1S/C52H94N8O22/c1-33(64)58-45-49(74)47(72)37(28-62)81-51(45)79-22-9-6-14-39(66)56-20-24-77-31-43(70)54-18-8-5-13-36(26-42(69)53-17-7-4-12-35(27-61)30-76-3)60-41(68)15-10-19-55-44(71)32-78-25-21-57-40(67)16-11-23-80-52-46(59-34(2)65)50(75)48(73)38(29-63)82-52/h35-38,45-52,61-63,72-75H,4-32H2,1-3H3,(H,53,69)(H,54,70)(H,55,71)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,68)/t35?,36-,37?,38?,45?,46?,47-,48-,49+,50+,51+,52+/m0/s1.

What are the key properties of (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide?

(3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide has a molecular weight of 1183.36 g/mol, XLogP of -5.28, 45 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide is sourced from PubChem (CID 174152948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).