(2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide

C59H107N7O23 — CID 170108773

About (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide

(2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 170108773) has the molecular formula C59H107N7O23 and a molecular weight of 1282.53 g/mol. Its IUPAC name is (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
• PubChem CID: 170108773
• Molecular Formula: C59H107N7O23
• Molecular Weight: 1282.53 g/mol
• Exact Mass: 1281.74
• IUPAC Name: (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
• SMILES: O=C(CCCCCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)[C@H](CCCCNC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NCCO
• InChI: InChI=1S/C59H107N7O23/c67-29-28-63-50(77)20-3-1-10-24-60-47(74)19-4-2-11-27-64-58(82)39(17-5-12-25-61-48(75)21-7-14-30-84-52-33-41(71)55(79)44(36-68)87-52)66-59(83)40(65-51(78)23-9-16-32-86-54-35-43(73)57(81)46(38-70)89-54)18-6-13-26-62-49(76)22-8-15-31-85-53-34-42(72)56(80)45(37-69)88-53/h39-46,52-57,67-73,79-81H,1-38H2,(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,82)(H,65,78)(H,66,83)/t39-,40-,41+,42+,43+,44+,45+,46+,52+,53+,54+,55+,56+,57+/m0/s1
• InChIKey: FFIAOMNQTGOVNY-XFSJLUHTSA-N
• XLogP: -2.96
• TPSA: 461.38 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 49
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.53
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide (CID 170108773) is (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide is O=C(CCCCCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)[C@H](CCCCNC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NCCO.

What is the InChIKey of (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?

The InChIKey is FFIAOMNQTGOVNY-XFSJLUHTSA-N. The full InChI is InChI=1S/C59H107N7O23/c67-29-28-63-50(77)20-3-1-10-24-60-47(74)19-4-2-11-27-64-58(82)39(17-5-12-25-61-48(75)21-7-14-30-84-52-33-41(71)55(79)44(36-68)87-52)66-59(83)40(65-51(78)23-9-16-32-86-54-35-43(73)57(81)46(38-70)89-54)18-6-13-26-62-49(76)22-8-15-31-85-53-34-42(72)56(80)45(37-69)88-53/h39-46,52-57,67-73,79-81H,1-38H2,(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,82)(H,65,78)(H,66,83)/t39-,40-,41+,42+,43+,44+,45+,46+,52+,53+,54+,55+,56+,57+/m0/s1.

What are the key properties of (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?

(2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 1282.53 g/mol, XLogP of -2.96, 49 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 170108773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).