N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide

C73H131N9O27 — CID 167292882

About N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide

N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide (PubChem CID 167292882) has the molecular formula C73H131N9O27 and a molecular weight of 1566.89 g/mol. Its IUPAC name is N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide.

Molecular Properties

• Compound Name: N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide
• PubChem CID: 167292882
• Molecular Formula: C73H131N9O27
• Molecular Weight: 1566.89 g/mol
• Exact Mass: 1565.92
• IUPAC Name: N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide
• SMILES: CC(=O)NC1C(OCCCCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCCCCCCCCC(=O)NC[C@H]2C[C@H](O)[C@@H](COC(C)C)O2)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C73H131N9O27/c1-44(2)105-43-55-51(89)38-48(106-55)39-77-56(90)26-18-10-8-6-7-9-11-19-27-58(92)81-50(70(101)76-34-22-14-17-25-37-104-73-62(80-47(5)88)68(99)65(96)54(42-85)109-73)29-31-59(93)82-49(69(100)75-33-21-13-16-24-36-103-72-61(79-46(4)87)67(98)64(95)53(41-84)108-72)28-30-57(91)74-32-20-12-15-23-35-102-71-60(78-45(3)86)66(97)63(94)52(40-83)107-71/h44,48-55,60-68,71-73,83-85,89,94-99H,6-43H2,1-5H3,(H,74,91)(H,75,100)(H,76,101)(H,77,90)(H,78,86)(H,79,87)(H,80,88)(H,81,92)(H,82,93)/t48-,49?,50?,51+,52?,53?,54?,55-,60?,61?,62?,63?,64?,65?,66?,67?,68?,71?,72?,73?/m1/s1
• InChIKey: AGEYDJWDXZTPJQ-KLMQZYOZSA-N
• XLogP: -2.61
• TPSA: 538.04 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 56
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.89
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide (CID 167292882) is N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide.

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

The canonical SMILES for N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide is CC(=O)NC1C(OCCCCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCCCCCCCCC(=O)NC[C@H]2C[C@H](O)[C@@H](COC(C)C)O2)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

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

The InChIKey is AGEYDJWDXZTPJQ-KLMQZYOZSA-N. The full InChI is InChI=1S/C73H131N9O27/c1-44(2)105-43-55-51(89)38-48(106-55)39-77-56(90)26-18-10-8-6-7-9-11-19-27-58(92)81-50(70(101)76-34-22-14-17-25-37-104-73-62(80-47(5)88)68(99)65(96)54(42-85)109-73)29-31-59(93)82-49(69(100)75-33-21-13-16-24-36-103-72-61(79-46(4)87)67(98)64(95)53(41-84)108-72)28-30-57(91)74-32-20-12-15-23-35-102-71-60(78-45(3)86)66(97)63(94)52(40-83)107-71/h44,48-55,60-68,71-73,83-85,89,94-99H,6-43H2,1-5H3,(H,74,91)(H,75,100)(H,76,101)(H,77,90)(H,78,86)(H,79,87)(H,80,88)(H,81,92)(H,82,93)/t48-,49?,50?,51+,52?,53?,54?,55-,60?,61?,62?,63?,64?,65?,66?,67?,68?,71?,72?,73?/m1/s1.

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

N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide has a molecular weight of 1566.89 g/mol, XLogP of -2.61, 56 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide is sourced from PubChem (CID 167292882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).