N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide

C64H113N9O29 — CID 167293036

About N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide

N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide (PubChem CID 167293036) has the molecular formula C64H113N9O29 and a molecular weight of 1472.64 g/mol. Its IUPAC name is N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide.

Molecular Properties

• Compound Name: N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide
• PubChem CID: 167293036
• Molecular Formula: C64H113N9O29
• Molecular Weight: 1472.64 g/mol
• Exact Mass: 1471.76
• IUPAC Name: N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide
• SMILES: CO[C@@H]1C[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C1
• InChI: InChI=1S/C64H113N9O29/c1-36(77)68-51-57(88)54(85)44(33-74)100-62(51)97-28-25-94-22-19-65-47(81)17-15-40(60(91)66-20-23-95-26-29-98-63-52(69-37(2)78)58(89)55(86)45(34-75)101-63)72-50(84)18-16-41(61(92)67-21-24-96-27-30-99-64-53(70-38(3)79)59(90)56(87)46(35-76)102-64)71-48(82)13-11-9-7-5-6-8-10-12-14-49(83)73-42-31-39(93-4)32-43(42)80/h39-46,51-59,62-64,74-76,80,85-90H,5-35H2,1-4H3,(H,65,81)(H,66,91)(H,67,92)(H,68,77)(H,69,78)(H,70,79)(H,71,82)(H,72,84)(H,73,83)/t39-,40?,41?,42-,43+,44?,45?,46?,51?,52?,53?,54?,55?,56?,57?,58?,59?,62?,63?,64?/m0/s1
• InChIKey: YBOUNOOJWICPSZ-KVQRURRPSA-N
• XLogP: -7.65
• TPSA: 556.50 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.64
LogP ≤ 5	-7.65
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide?

The IUPAC name of N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide (CID 167293036) is N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide.

What is the SMILES notation for N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide?

The canonical SMILES for N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide is CO[C@@H]1C[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C1.

What is the InChIKey of N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide?

The InChIKey is YBOUNOOJWICPSZ-KVQRURRPSA-N. The full InChI is InChI=1S/C64H113N9O29/c1-36(77)68-51-57(88)54(85)44(33-74)100-62(51)97-28-25-94-22-19-65-47(81)17-15-40(60(91)66-20-23-95-26-29-98-63-52(69-37(2)78)58(89)55(86)45(34-75)101-63)72-50(84)18-16-41(61(92)67-21-24-96-27-30-99-64-53(70-38(3)79)59(90)56(87)46(35-76)102-64)71-48(82)13-11-9-7-5-6-8-10-12-14-49(83)73-42-31-39(93-4)32-43(42)80/h39-46,51-59,62-64,74-76,80,85-90H,5-35H2,1-4H3,(H,65,81)(H,66,91)(H,67,92)(H,68,77)(H,69,78)(H,70,79)(H,71,82)(H,72,84)(H,73,83)/t39-,40?,41?,42-,43+,44?,45?,46?,51?,52?,53?,54?,55?,56?,57?,58?,59?,62?,63?,64?/m0/s1.

What are the key properties of N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide?

N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide has a molecular weight of 1472.64 g/mol, XLogP of -7.65, 50 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[(1S,2R,4S)-2-hydroxy-4-methoxycyclopentyl]dodecanediamide is sourced from PubChem (CID 167293036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).