5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide

C69H124N12O31 — CID 174086164

About 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide

5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide (PubChem CID 174086164) has the molecular formula C69H124N12O31 and a molecular weight of 1617.80 g/mol. Its IUPAC name is 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide
• PubChem CID: 174086164
• Molecular Formula: C69H124N12O31
• Molecular Weight: 1617.80 g/mol
• Exact Mass: 1616.85
• IUPAC Name: 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide
• 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)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(C)=O)NC(=O)COCCCCNC(=O)CON
• InChI: InChI=1S/C69H124N12O31/c1-43(85)78-57-63(99)60(96)46(35-82)110-66(57)106-29-8-4-15-49(88)71-22-12-25-74-52(91)18-32-103-40-69(81-56(95)38-102-28-11-7-21-77-55(94)39-109-70,41-104-33-19-53(92)75-26-13-23-72-50(89)16-5-9-30-107-67-58(79-44(2)86)64(100)61(97)47(36-83)111-67)42-105-34-20-54(93)76-27-14-24-73-51(90)17-6-10-31-108-68-59(80-45(3)87)65(101)62(98)48(37-84)112-68/h46-48,57-68,82-84,96-101H,4-42,70H2,1-3H3,(H,71,88)(H,72,89)(H,73,90)(H,74,91)(H,75,92)(H,76,93)(H,77,94)(H,78,85)(H,79,86)(H,80,87)(H,81,95)/t46?,47?,48?,57?,58?,59?,60-,61-,62-,63?,64?,65?,66+,67+,68+,69?/m0/s1
• InChIKey: SGIGLCMOHISMOU-UWEPLTKGSA-N
• XLogP: -8.88
• TPSA: 629.72 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 32
• Rotatable Bonds: 61
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.80
LogP ≤ 5	-8.88
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide?

The IUPAC name of 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide (CID 174086164) is 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide.

What is the SMILES notation for 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide?

The canonical SMILES for 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide 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)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(C)=O)NC(=O)COCCCCNC(=O)CON.

What is the InChIKey of 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide?

The InChIKey is SGIGLCMOHISMOU-UWEPLTKGSA-N. The full InChI is InChI=1S/C69H124N12O31/c1-43(85)78-57-63(99)60(96)46(35-82)110-66(57)106-29-8-4-15-49(88)71-22-12-25-74-52(91)18-32-103-40-69(81-56(95)38-102-28-11-7-21-77-55(94)39-109-70,41-104-33-19-53(92)75-26-13-23-72-50(89)16-5-9-30-107-67-58(79-44(2)86)64(100)61(97)47(36-83)111-67)42-105-34-20-54(93)76-27-14-24-73-51(90)17-6-10-31-108-68-59(80-45(3)87)65(101)62(98)48(37-84)112-68/h46-48,57-68,82-84,96-101H,4-42,70H2,1-3H3,(H,71,88)(H,72,89)(H,73,90)(H,74,91)(H,75,92)(H,76,93)(H,77,94)(H,78,85)(H,79,86)(H,80,87)(H,81,95)/t46?,47?,48?,57?,58?,59?,60-,61-,62-,63?,64?,65?,66+,67+,68+,69?/m0/s1.

What are the key properties of 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide?

5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide has a molecular weight of 1617.80 g/mol, XLogP of -8.88, 61 rotatable bonds, 21 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide is sourced from PubChem (CID 174086164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).