(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C35H48N6O16 — CID 148564811

About (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 148564811) has the molecular formula C35H48N6O16 and a molecular weight of 809.80 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 148564811
• Molecular Formula: C35H48N6O16
• Molecular Weight: 809.80 g/mol
• Exact Mass: 809.32
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: [2H]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CCCCNC(=O)CCOC)NC(=O)C(CNC)N2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C35H48N6O16/c1-36-16-22(41-26(45)8-9-27(41)46)33(51)40-20(5-3-4-12-37-24(43)11-14-54-2)32(50)38-13-10-25(44)39-21-15-19(17-55-18-42)6-7-23(21)56-35-30(49)28(47)29(48)31(57-35)34(52)53/h6-9,15,18,20,22,28-31,35-36,47-49H,3-5,10-14,16-17H2,1-2H3,(H,37,43)(H,38,50)(H,39,44)(H,40,51)(H,52,53)/t20?,22?,28-,29-,30+,31-,35+/m0/s1/i18D
• InChIKey: MVSAVCUVRLVXHK-ZHLPINIUSA-N
• XLogP: -3.60
• TPSA: 317.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.80
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 148564811) is (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is [2H]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CCCCNC(=O)CCOC)NC(=O)C(CNC)N2C(=O)C=CC2=O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is MVSAVCUVRLVXHK-ZHLPINIUSA-N. The full InChI is InChI=1S/C35H48N6O16/c1-36-16-22(41-26(45)8-9-27(41)46)33(51)40-20(5-3-4-12-37-24(43)11-14-54-2)32(50)38-13-10-25(44)39-21-15-19(17-55-18-42)6-7-23(21)56-35-30(49)28(47)29(48)31(57-35)34(52)53/h6-9,15,18,20,22,28-31,35-36,47-49H,3-5,10-14,16-17H2,1-2H3,(H,37,43)(H,38,50)(H,39,44)(H,40,51)(H,52,53)/t20?,22?,28-,29-,30+,31-,35+/m0/s1/i18D.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 809.80 g/mol, XLogP of -3.60, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 148564811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).