N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide

C75H135IN12O30 — CID 118398317

About N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide

N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide (PubChem CID 118398317) has the molecular formula C75H135IN12O30 and a molecular weight of 1811.86 g/mol. Its IUPAC name is N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide.

Molecular Properties

• Compound Name: N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide
• PubChem CID: 118398317
• Molecular Formula: C75H135IN12O30
• Molecular Weight: 1811.86 g/mol
• Exact Mass: 1810.85
• IUPAC Name: N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide
• SMILES: CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(I)(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)NC(=O)CCCCCCCCCCCNC(=O)CON
• InChI: InChI=1S/C75H135IN12O30/c1-49(92)85-62-67(105)65(103)52(42-89)116-71(62)112-36-16-12-22-54(95)78-30-19-33-81-57(98)26-39-109-46-74(88-60(101)25-11-9-7-5-4-6-8-10-15-29-84-61(102)44-115-77,47-110-40-27-58(99)82-34-20-31-79-55(96)23-13-17-37-113-72-63(86-50(2)93)68(106)66(104)53(43-90)117-72)48-111-41-28-59(100)83-35-21-32-80-56(97)24-14-18-38-114-73-64(87-51(3)94)69(107)70(108)75(76,45-91)118-73/h52-53,62-73,89-91,103-108H,4-48,77H2,1-3H3,(H,78,95)(H,79,96)(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,102)(H,85,92)(H,86,93)(H,87,94)(H,88,101)/t52?,53?,62-,63?,64-,65-,66-,67?,68?,69?,70+,71+,72+,73+,74?,75?/m0/s1
• InChIKey: GZPIIDUCNHQGKQ-GLLAGVGJSA-N
• XLogP: -5.01
• TPSA: 620.49 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 66
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1811.86
LogP ≤ 5	-5.01
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide?

The IUPAC name of N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide (CID 118398317) is N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide.

What is the SMILES notation for N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide?

The canonical SMILES for N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide is CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(I)(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)NC(=O)CCCCCCCCCCCNC(=O)CON.

What is the InChIKey of N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide?

The InChIKey is GZPIIDUCNHQGKQ-GLLAGVGJSA-N. The full InChI is InChI=1S/C75H135IN12O30/c1-49(92)85-62-67(105)65(103)52(42-89)116-71(62)112-36-16-12-22-54(95)78-30-19-33-81-57(98)26-39-109-46-74(88-60(101)25-11-9-7-5-4-6-8-10-15-29-84-61(102)44-115-77,47-110-40-27-58(99)82-34-20-31-79-55(96)23-13-17-37-113-72-63(86-50(2)93)68(106)66(104)53(43-90)117-72)48-111-41-28-59(100)83-35-21-32-80-56(97)24-14-18-38-114-73-64(87-51(3)94)69(107)70(108)75(76,45-91)118-73/h52-53,62-73,89-91,103-108H,4-48,77H2,1-3H3,(H,78,95)(H,79,96)(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,102)(H,85,92)(H,86,93)(H,87,94)(H,88,101)/t52?,53?,62-,63?,64-,65-,66-,67?,68?,69?,70+,71+,72+,73+,74?,75?/m0/s1.

What are the key properties of N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide?

N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide has a molecular weight of 1811.86 g/mol, XLogP of -5.01, 66 rotatable bonds, 21 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-6-iodooxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2-aminooxyacetyl)amino]dodecanamide is sourced from PubChem (CID 118398317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).