(3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide

C78H140N12O34 — CID 174152985

About (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide

(3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide (PubChem CID 174152985) has the molecular formula C78H140N12O34 and a molecular weight of 1790.03 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide.

Molecular Properties

• Compound Name: (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide
• PubChem CID: 174152985
• Molecular Formula: C78H140N12O34
• Molecular Weight: 1790.03 g/mol
• Exact Mass: 1788.96
• IUPAC Name: (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide
• SMILES: COCCCCCCNC(=O)C[C@H](CCC(=O)NCCOCCOCC(=O)NCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(C)=O)NC(=O)C[C@H](CCC(=O)NCCOCCOCC(=O)NCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(C)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C78H140N12O34/c1-50(94)86-67-73(109)70(106)55(44-91)122-76(67)119-29-14-7-11-23-80-64(103)47-116-38-35-114-33-26-83-59(98)20-18-53(41-61(100)79-22-10-5-6-13-28-112-4)89-62(101)42-54(19-21-60(99)84-27-34-115-36-39-117-48-65(104)81-24-12-8-15-30-120-77-68(87-51(2)95)74(110)71(107)56(45-92)123-77)90-63(102)43-85-66(105)49-118-40-37-113-32-25-82-58(97)17-9-16-31-121-78-69(88-52(3)96)75(111)72(108)57(46-93)124-78/h53-57,67-78,91-93,106-111H,5-49H2,1-4H3,(H,79,100)(H,80,103)(H,81,104)(H,82,97)(H,83,98)(H,84,99)(H,85,105)(H,86,94)(H,87,95)(H,88,96)(H,89,101)(H,90,102)/t53-,54-,55?,56?,57?,67?,68?,69?,70+,71+,72+,73+,74+,75+,76+,77+,78+/m0/s1
• InChIKey: VEFPMSKYLVAJKG-NASUJUQMSA-N
• XLogP: -8.19
• TPSA: 651.26 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 34
• Rotatable Bonds: 71
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.03
LogP ≤ 5	-8.19
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide?

The IUPAC name of (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide (CID 174152985) is (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide.

What is the SMILES notation for (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide?

The canonical SMILES for (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide is COCCCCCCNC(=O)C[C@H](CCC(=O)NCCOCCOCC(=O)NCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(C)=O)NC(=O)C[C@H](CCC(=O)NCCOCCOCC(=O)NCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(C)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(C)=O.

What is the InChIKey of (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide?

The InChIKey is VEFPMSKYLVAJKG-NASUJUQMSA-N. The full InChI is InChI=1S/C78H140N12O34/c1-50(94)86-67-73(109)70(106)55(44-91)122-76(67)119-29-14-7-11-23-80-64(103)47-116-38-35-114-33-26-83-59(98)20-18-53(41-61(100)79-22-10-5-6-13-28-112-4)89-62(101)42-54(19-21-60(99)84-27-34-115-36-39-117-48-65(104)81-24-12-8-15-30-120-77-68(87-51(2)95)74(110)71(107)56(45-92)123-77)90-63(102)43-85-66(105)49-118-40-37-113-32-25-82-58(97)17-9-16-31-121-78-69(88-52(3)96)75(111)72(108)57(46-93)124-78/h53-57,67-78,91-93,106-111H,5-49H2,1-4H3,(H,79,100)(H,80,103)(H,81,104)(H,82,97)(H,83,98)(H,84,99)(H,85,105)(H,86,94)(H,87,95)(H,88,96)(H,89,101)(H,90,102)/t53-,54-,55?,56?,57?,67?,68?,69?,70+,71+,72+,73+,74+,75+,76+,77+,78+/m0/s1.

What are the key properties of (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide?

(3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide has a molecular weight of 1790.03 g/mol, XLogP of -8.19, 71 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(3S)-3-[[2-[[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]-N'-[2-[2-[2-[5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethoxy]ethyl]-N-(6-methoxyhexyl)hexanediamide is sourced from PubChem (CID 174152985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).