(2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide

C48H90N4O13 — CID 58899255

About (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide

(2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide (PubChem CID 58899255) has the molecular formula C48H90N4O13 and a molecular weight of 931.26 g/mol. Its IUPAC name is (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide
• PubChem CID: 58899255
• Molecular Formula: C48H90N4O13
• Molecular Weight: 931.26 g/mol
• Exact Mass: 930.65
• IUPAC Name: (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide
• SMILES: CCCCCCCCCCCCCNC(=O)[C@H](CCC(=O)NCCCCCCCCCCCC)NC(=O)CCC(=O)NCC1O[C@@H](O[C@H]2C(CO)O[C@@H](OC)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C48H90N4O13/c1-5-7-9-11-13-15-17-19-21-23-25-31-50-46(61)35(26-27-38(54)49-30-24-22-20-18-16-14-12-10-8-6-2)52-40(56)29-28-39(55)51-32-36-34(3)41(57)43(59)48(63-36)65-45-37(33-53)64-47(62-4)44(60)42(45)58/h34-37,41-45,47-48,53,57-60H,5-33H2,1-4H3,(H,49,54)(H,50,61)(H,51,55)(H,52,56)/t34-,35-,36?,37?,41-,42+,43?,44?,45-,47+,48-/m0/s1
• InChIKey: HWYXQXNXCSLTTI-YEAMELNMSA-N
• XLogP: 4.17
• TPSA: 254.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.26
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide?

The IUPAC name of (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide (CID 58899255) is (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide.

What is the SMILES notation for (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide?

The canonical SMILES for (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide is CCCCCCCCCCCCCNC(=O)[C@H](CCC(=O)NCCCCCCCCCCCC)NC(=O)CCC(=O)NCC1O[C@@H](O[C@H]2C(CO)O[C@@H](OC)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1C.

What is the InChIKey of (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide?

The InChIKey is HWYXQXNXCSLTTI-YEAMELNMSA-N. The full InChI is InChI=1S/C48H90N4O13/c1-5-7-9-11-13-15-17-19-21-23-25-31-50-46(61)35(26-27-38(54)49-30-24-22-20-18-16-14-12-10-8-6-2)52-40(56)29-28-39(55)51-32-36-34(3)41(57)43(59)48(63-36)65-45-37(33-53)64-47(62-4)44(60)42(45)58/h34-37,41-45,47-48,53,57-60H,5-33H2,1-4H3,(H,49,54)(H,50,61)(H,51,55)(H,52,56)/t34-,35-,36?,37?,41-,42+,43?,44?,45-,47+,48-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide?

(2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide has a molecular weight of 931.26 g/mol, XLogP of 4.17, 37 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide is sourced from PubChem (CID 58899255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).