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

C38H55N5O16 — CID 122644720

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

(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 122644720) has the molecular formula C38H55N5O16 and a molecular weight of 838.88 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 122644720
• Molecular Formula: C38H55N5O16
• Molecular Weight: 838.88 g/mol
• Exact Mass: 838.37
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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@H](CCCCNC(=O)CCOC)NC(=O)CCCCCN2C(=O)CC(C)C2=O)c1
• InChI: InChI=1S/C38H55N5O16/c1-22-18-30(48)43(36(22)53)16-7-3-4-9-28(46)41-24(8-5-6-14-39-27(45)13-17-56-2)35(52)40-15-12-29(47)42-25-19-23(20-57-21-44)10-11-26(25)58-38-33(51)31(49)32(50)34(59-38)37(54)55/h10-11,19,21-22,24,31-34,38,49-51H,3-9,12-18,20H2,1-2H3,(H,39,45)(H,40,52)(H,41,46)(H,42,47)(H,54,55)/t22?,24-,31-,32-,33+,34-,38+/m0/s1/i21D
• InChIKey: BXMGTAHKEQKYQK-CLLZAPLCSA-N
• XLogP: -1.16
• TPSA: 305.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.88
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 122644720) is (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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@H](CCCCNC(=O)CCOC)NC(=O)CCCCCN2C(=O)CC(C)C2=O)c1.

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

The InChIKey is BXMGTAHKEQKYQK-CLLZAPLCSA-N. The full InChI is InChI=1S/C38H55N5O16/c1-22-18-30(48)43(36(22)53)16-7-3-4-9-28(46)41-24(8-5-6-14-39-27(45)13-17-56-2)35(52)40-15-12-29(47)42-25-19-23(20-57-21-44)10-11-26(25)58-38-33(51)31(49)32(50)34(59-38)37(54)55/h10-11,19,21-22,24,31-34,38,49-51H,3-9,12-18,20H2,1-2H3,(H,39,45)(H,40,52)(H,41,46)(H,42,47)(H,54,55)/t22?,24-,31-,32-,33+,34-,38+/m0/s1/i21D.

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

(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 838.88 g/mol, XLogP of -1.16, 25 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 122644720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).