(2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C39H55N3O13 — CID 158414091

About (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 158414091) has the molecular formula C39H55N3O13 and a molecular weight of 773.88 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 158414091
• Molecular Formula: C39H55N3O13
• Molecular Weight: 773.88 g/mol
• Exact Mass: 773.37
• IUPAC Name: (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C39H55N3O13/c1-21(2)31(41-28(44)10-8-7-9-17-42-29(45)15-16-30(42)46)36(50)40-22(3)26(43)19-23-11-12-25(20-54-38(53)39(4,5)6)24(18-23)13-14-27-32(47)33(48)34(49)35(55-27)37(51)52/h11-12,15-16,18,21-22,27,31-35,47-49H,7-10,13-14,17,19-20H2,1-6H3,(H,40,50)(H,41,44)(H,51,52)/t22-,27-,31-,32+,33+,34+,35-/m0/s1
• InChIKey: PPQODPBXOBDCMD-XQIFXALCSA-N
• XLogP: 0.89
• TPSA: 246.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.88
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 158414091) is (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)c1.

What is the InChIKey of (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is PPQODPBXOBDCMD-XQIFXALCSA-N. The full InChI is InChI=1S/C39H55N3O13/c1-21(2)31(41-28(44)10-8-7-9-17-42-29(45)15-16-30(42)46)36(50)40-22(3)26(43)19-23-11-12-25(20-54-38(53)39(4,5)6)24(18-23)13-14-27-32(47)33(48)34(49)35(55-27)37(51)52/h11-12,15-16,18,21-22,27,31-35,47-49H,7-10,13-14,17,19-20H2,1-6H3,(H,40,50)(H,41,44)(H,51,52)/t22-,27-,31-,32+,33+,34+,35-/m0/s1.

What are the key properties of (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 773.88 g/mol, XLogP of 0.89, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158414091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).