N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide

C103H182N8O54 — CID 159305924

About N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide

N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide (PubChem CID 159305924) has the molecular formula C103H182N8O54 and a molecular weight of 2396.59 g/mol. Its IUPAC name is N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide.

Molecular Properties

• Compound Name: N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide
• PubChem CID: 159305924
• Molecular Formula: C103H182N8O54
• Molecular Weight: 2396.59 g/mol
• Exact Mass: 2395.17
• IUPAC Name: N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide
• SMILES: CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)CC(COCCC(=O)CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)CC(COCCC(=O)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C53H94N4O27.C50H88N4O27/c1-31(61)34(9-2-4-15-54)57-40(66)11-10-33(63)24-53(28-76-21-12-32(62)8-3-5-18-79-50-47(73)44(70)41(67)35(25-58)82-50,29-77-22-13-38(64)55-16-6-19-80-51-48(74)45(71)42(68)36(26-59)83-51)30-78-23-14-39(65)56-17-7-20-81-52-49(75)46(72)43(69)37(27-60)84-52;1-28(58)31(6-2-3-12-51)54-37(63)8-7-30(60)21-50(25-73-16-9-29(59)5-4-15-76-47-44(70)41(67)38(64)32(22-55)79-47,26-74-17-10-35(61)52-13-19-77-48-45(71)42(68)39(65)33(23-56)80-48)27-75-18-11-36(62)53-14-20-78-49-46(72)43(69)40(66)34(24-57)81-49/h34-37,41-52,58-60,67-75H,2-30,54H2,1H3,(H,55,64)(H,56,65)(H,57,66);31-34,38-49,55-57,64-72H,2-27,51H2,1H3,(H,52,61)(H,53,62)(H,54,63)/t34-,35+,36+,37+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-;31-,32+,33+,34+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-/m00/s1
• InChIKey: LBXMIPKLEYPUBD-QAJXIVRBSA-N
• XLogP: -14.50
• TPSA: 980.72 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 56
• Rotatable Bonds: 87
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2396.59
LogP ≤ 5	-14.50
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide?

The IUPAC name of N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide (CID 159305924) is N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide.

What is the SMILES notation for N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide?

The canonical SMILES for N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide is CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)CC(COCCC(=O)CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)CC(COCCC(=O)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide?

The InChIKey is LBXMIPKLEYPUBD-QAJXIVRBSA-N. The full InChI is InChI=1S/C53H94N4O27.C50H88N4O27/c1-31(61)34(9-2-4-15-54)57-40(66)11-10-33(63)24-53(28-76-21-12-32(62)8-3-5-18-79-50-47(73)44(70)41(67)35(25-58)82-50,29-77-22-13-38(64)55-16-6-19-80-51-48(74)45(71)42(68)36(26-59)83-51)30-78-23-14-39(65)56-17-7-20-81-52-49(75)46(72)43(69)37(27-60)84-52;1-28(58)31(6-2-3-12-51)54-37(63)8-7-30(60)21-50(25-73-16-9-29(59)5-4-15-76-47-44(70)41(67)38(64)32(22-55)79-47,26-74-17-10-35(61)52-13-19-77-48-45(71)42(68)39(65)33(23-56)80-48)27-75-18-11-36(62)53-14-20-78-49-46(72)43(69)40(66)34(24-57)81-49/h34-37,41-52,58-60,67-75H,2-30,54H2,1H3,(H,55,64)(H,56,65)(H,57,66);31-34,38-49,55-57,64-72H,2-27,51H2,1H3,(H,52,61)(H,53,62)(H,54,63)/t34-,35+,36+,37+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-;31-,32+,33+,34+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-/m00/s1.

What are the key properties of N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide?

N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide has a molecular weight of 2396.59 g/mol, XLogP of -14.50, 87 rotatable bonds, 32 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6,6-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]-7-[3-oxo-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]heptanamide;N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-oxo-6-[[3-oxo-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptoxy]methyl]-7-[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]-6-[[3-oxo-3-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]propoxy]methyl]heptanamide is sourced from PubChem (CID 159305924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).