[(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate

C69H116N10O29 — CID 118057037

About [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate

[(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 118057037) has the molecular formula C69H116N10O29 and a molecular weight of 1549.73 g/mol. Its IUPAC name is [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 118057037
• Molecular Formula: C69H116N10O29
• Molecular Weight: 1549.73 g/mol
• Exact Mass: 1548.79
• IUPAC Name: [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](O)[C@H](O)C2N)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](O)[C@H](O)C2N)NC(=O)OCc2ccccc2)C(N)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C69H116N10O29/c1-43(80)102-37-47-59(89)62(92)56(70)65(106-47)99-30-10-7-18-50(83)73-24-13-27-76-53(86)21-33-96-40-69(79-68(95)105-36-46-16-5-4-6-17-46,41-97-34-22-54(87)77-28-14-25-74-51(84)19-8-11-31-100-66-57(71)63(93)60(90)48(107-66)38-103-44(2)81)42-98-35-23-55(88)78-29-15-26-75-52(85)20-9-12-32-101-67-58(72)64(94)61(91)49(108-67)39-104-45(3)82/h4-6,16-17,47-49,56-67,89-94H,7-15,18-42,70-72H2,1-3H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,95)/t47?,48?,49?,56?,57?,58?,59-,60-,61-,62+,63+,64+,65+,66+,67+,69?/m0/s1
• InChIKey: CEBPMYLKJPCCPX-YJSKOXMNSA-N
• XLogP: -4.69
• TPSA: 574.34 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 54
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.73
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate (CID 118057037) is [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](O)[C@H](O)C2N)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](O)[C@H](O)C2N)NC(=O)OCc2ccccc2)C(N)[C@@H](O)[C@H]1O.

What is the InChIKey of [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate?

The InChIKey is CEBPMYLKJPCCPX-YJSKOXMNSA-N. The full InChI is InChI=1S/C69H116N10O29/c1-43(80)102-37-47-59(89)62(92)56(70)65(106-47)99-30-10-7-18-50(83)73-24-13-27-76-53(86)21-33-96-40-69(79-68(95)105-36-46-16-5-4-6-17-46,41-97-34-22-54(87)77-28-14-25-74-51(84)19-8-11-31-100-66-57(71)63(93)60(90)48(107-66)38-103-44(2)81)42-98-35-23-55(88)78-29-15-26-75-52(85)20-9-12-32-101-67-58(72)64(94)61(91)49(108-67)39-104-45(3)82/h4-6,16-17,47-49,56-67,89-94H,7-15,18-42,70-72H2,1-3H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,95)/t47?,48?,49?,56?,57?,58?,59-,60-,61-,62+,63+,64+,65+,66+,67+,69?/m0/s1.

What are the key properties of [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate?

[(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 1549.73 g/mol, XLogP of -4.69, 54 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118057037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).