(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C35H52N6O15 — CID 165158135

About (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 165158135) has the molecular formula C35H52N6O15 and a molecular weight of 796.83 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 165158135
• Molecular Formula: C35H52N6O15
• Molecular Weight: 796.83 g/mol
• Exact Mass: 796.35
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)OC(=O)N(C)CCN(C)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@H](CN)N2C(=O)CC(C(C)C)C2=O)c1
• InChI: InChI=1S/C35H52N6O15/c1-17(2)20-14-25(43)41(31(20)48)22(15-36)30(47)37-10-9-24(42)38-21-13-19(16-53-34(51)39(5)11-12-40(6)35(52)54-18(3)4)7-8-23(21)55-33-28(46)26(44)27(45)29(56-33)32(49)50/h7-8,13,17-18,20,22,26-29,33,44-46H,9-12,14-16,36H2,1-6H3,(H,37,47)(H,38,42)(H,49,50)/t20?,22-,26-,27-,28+,29-,33+/m0/s1
• InChIKey: DNHCGEORRZOWSW-ATXSJILJSA-N
• XLogP: -1.19
• TPSA: 297.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.83
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 165158135) is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)OC(=O)N(C)CCN(C)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@H](CN)N2C(=O)CC(C(C)C)C2=O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DNHCGEORRZOWSW-ATXSJILJSA-N. The full InChI is InChI=1S/C35H52N6O15/c1-17(2)20-14-25(43)41(31(20)48)22(15-36)30(47)37-10-9-24(42)38-21-13-19(16-53-34(51)39(5)11-12-40(6)35(52)54-18(3)4)7-8-23(21)55-33-28(46)26(44)27(45)29(56-33)32(49)50/h7-8,13,17-18,20,22,26-29,33,44-46H,9-12,14-16,36H2,1-6H3,(H,37,47)(H,38,42)(H,49,50)/t20?,22-,26-,27-,28+,29-,33+/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 796.83 g/mol, XLogP of -1.19, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 165158135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).