N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide

C65H115N9O29 — CID 170064471

About N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide

N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide (PubChem CID 170064471) has the molecular formula C65H115N9O29 and a molecular weight of 1486.67 g/mol. Its IUPAC name is N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide.

Molecular Properties

• Compound Name: N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide
• PubChem CID: 170064471
• Molecular Formula: C65H115N9O29
• Molecular Weight: 1486.67 g/mol
• Exact Mass: 1485.78
• IUPAC Name: N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)C(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)NC(=O)CCCCCCCCCCC(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)OCC(CO)C(O)C1O
• InChI: InChI=1S/C65H115N9O29/c1-37(79)69-52-58(90)55(87)41(33-76)36-101-63(52)98-27-24-96-22-19-68-62(94)44(73-50(85)13-11-9-7-5-4-6-8-10-12-49(84)72-42-30-40(32-75)45(82)31-42)15-17-51(86)74-43(61(93)67-20-23-97-26-29-100-65-54(71-39(3)81)60(92)57(89)47(35-78)103-65)14-16-48(83)66-18-21-95-25-28-99-64-53(70-38(2)80)59(91)56(88)46(34-77)102-64/h40-47,52-60,63-65,75-78,82,87-92H,4-36H2,1-3H3,(H,66,83)(H,67,93)(H,68,94)(H,69,79)(H,70,80)(H,71,81)(H,72,84)(H,73,85)(H,74,86)/t40-,41?,42-,43?,44?,45+,46?,47?,52?,53?,54?,55?,56?,57?,58?,59?,60?,63?,64?,65?/m0/s1
• InChIKey: ZWOHCGVVEFNXNR-MUVFTUAASA-N
• XLogP: -7.81
• TPSA: 567.50 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.67
LogP ≤ 5	-7.81
H-Bond Donors ≤ 5	20
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)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide?

The IUPAC name of N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide (CID 170064471) is N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide.

What is the SMILES notation for N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide?

The canonical SMILES for N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide is CC(=O)NC1C(OCCOCCNC(=O)C(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)NC(=O)CCCCCCCCCCC(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)OCC(CO)C(O)C1O.

What is the InChIKey of N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide?

The InChIKey is ZWOHCGVVEFNXNR-MUVFTUAASA-N. The full InChI is InChI=1S/C65H115N9O29/c1-37(79)69-52-58(90)55(87)41(33-76)36-101-63(52)98-27-24-96-22-19-68-62(94)44(73-50(85)13-11-9-7-5-4-6-8-10-12-49(84)72-42-30-40(32-75)45(82)31-42)15-17-51(86)74-43(61(93)67-20-23-97-26-29-100-65-54(71-39(3)81)60(92)57(89)47(35-78)103-65)14-16-48(83)66-18-21-95-25-28-99-64-53(70-38(2)80)59(91)56(88)46(34-77)102-64/h40-47,52-60,63-65,75-78,82,87-92H,4-36H2,1-3H3,(H,66,83)(H,67,93)(H,68,94)(H,69,79)(H,70,80)(H,71,81)(H,72,84)(H,73,85)(H,74,86)/t40-,41?,42-,43?,44?,45+,46?,47?,52?,53?,54?,55?,56?,57?,58?,59?,60?,63?,64?,65?/m0/s1.

What are the key properties of N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide?

N'-[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide has a molecular weight of 1486.67 g/mol, XLogP of -7.81, 50 rotatable bonds, 20 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)oxepan-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,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]dodecanediamide is sourced from PubChem (CID 170064471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).