(3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H45N5O15 — CID 170571061

About (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170571061) has the molecular formula C33H45N5O15 and a molecular weight of 751.74 g/mol. Its IUPAC name is (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170571061
• Molecular Formula: C33H45N5O15
• Molecular Weight: 751.74 g/mol
• Exact Mass: 751.29
• IUPAC Name: (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccc(OC2OC(C(=O)O)[C@@H](O)C(O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C33H45N5O15/c1-33(2,3)53-32(49)37(5)15-14-36(4)31(48)50-17-18-6-7-20(51-30-27(45)25(43)26(44)28(52-30)29(46)47)19(16-18)35-22(40)10-12-34-21(39)11-13-38-23(41)8-9-24(38)42/h6-9,16,25-28,30,43-45H,10-15,17H2,1-5H3,(H,34,39)(H,35,40)(H,46,47)/t25?,26-,27+,28?,30?/m0/s1
• InChIKey: JFEDJIXPYWCWFC-YSQACQIASA-N
• XLogP: -0.85
• TPSA: 271.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.74
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170571061) is (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccc(OC2OC(C(=O)O)[C@@H](O)C(O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1.

What is the InChIKey of (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is JFEDJIXPYWCWFC-YSQACQIASA-N. The full InChI is InChI=1S/C33H45N5O15/c1-33(2,3)53-32(49)37(5)15-14-36(4)31(48)50-17-18-6-7-20(51-30-27(45)25(43)26(44)28(52-30)29(46)47)19(16-18)35-22(40)10-12-34-21(39)11-13-38-23(41)8-9-24(38)42/h6-9,16,25-28,30,43-45H,10-15,17H2,1-5H3,(H,34,39)(H,35,40)(H,46,47)/t25?,26-,27+,28?,30?/m0/s1.

What are the key properties of (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 751.74 g/mol, XLogP of -0.85, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170571061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).