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

C105H151N17O46 — CID 163945222

About (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163945222) has the molecular formula C105H151N17O46 and a molecular weight of 2390.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163945222
• Molecular Formula: C105H151N17O46
• Molecular Weight: 2390.45 g/mol
• Exact Mass: 2389.02
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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(CCCCNC(=O)CCOC)NC(=O)C(CN)N2C(=O)CC(C)C2=O)c1.[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)NC(=O)CCCCCN2C(=O)CC(C)C2=O)c1.[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)[C@H](CN)N2C(=O)CC(C)C2=O)c1
• InChI: InChI=1S/2C35H50N6O16.C35H51N5O14/c2*1-18-13-26(45)41(33(18)51)22(15-36)32(50)40-20(5-3-4-10-37-24(43)9-12-54-2)31(49)38-11-8-25(44)39-21-14-19(16-55-17-42)6-7-23(21)56-35-29(48)27(46)28(47)30(57-35)34(52)53;1-20-16-27(44)40(33(20)49)15-7-3-4-9-25(42)38-22(8-5-6-13-36-2)32(48)37-14-12-26(43)39-23-17-21(18-52-19-41)10-11-24(23)53-35-30(47)28(45)29(46)31(54-35)34(50)51/h2*6-7,14,17-18,20,22,27-30,35,46-48H,3-5,8-13,15-16,36H2,1-2H3,(H,37,43)(H,38,49)(H,39,44)(H,40,50)(H,52,53);10-11,17,19-20,22,28-31,35-36,45-47H,3-9,12-16,18H2,1-2H3,(H,37,48)(H,38,42)(H,39,43)(H,50,51)/t18?,20?,22?,27-,28-,29+,30-,35+;18?,20-,22-,27-,28-,29+,30-,35+;20?,22?,28-,29-,30+,31-,35+/m000/s1/i2*17D;19D
• InChIKey: RUMKYCYMAMYPRK-WDNCBUGVSA-N
• XLogP: -7.88
• TPSA: 943.02 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 46
• Rotatable Bonds: 66
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.45
LogP ≤ 5	-7.88
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163945222) is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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(CCCCNC(=O)CCOC)NC(=O)C(CN)N2C(=O)CC(C)C2=O)c1.[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)NC(=O)CCCCCN2C(=O)CC(C)C2=O)c1.[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)[C@H](CN)N2C(=O)CC(C)C2=O)c1.

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

The InChIKey is RUMKYCYMAMYPRK-WDNCBUGVSA-N. The full InChI is InChI=1S/2C35H50N6O16.C35H51N5O14/c2*1-18-13-26(45)41(33(18)51)22(15-36)32(50)40-20(5-3-4-10-37-24(43)9-12-54-2)31(49)38-11-8-25(44)39-21-14-19(16-55-17-42)6-7-23(21)56-35-29(48)27(46)28(47)30(57-35)34(52)53;1-20-16-27(44)40(33(20)49)15-7-3-4-9-25(42)38-22(8-5-6-13-36-2)32(48)37-14-12-26(43)39-23-17-21(18-52-19-41)10-11-24(23)53-35-30(47)28(45)29(46)31(54-35)34(50)51/h2*6-7,14,17-18,20,22,27-30,35,46-48H,3-5,8-13,15-16,36H2,1-2H3,(H,37,43)(H,38,49)(H,39,44)(H,40,50)(H,52,53);10-11,17,19-20,22,28-31,35-36,45-47H,3-9,12-16,18H2,1-2H3,(H,37,48)(H,38,42)(H,39,43)(H,50,51)/t18?,20?,22?,27-,28-,29+,30-,35+;18?,20-,22-,27-,28-,29+,30-,35+;20?,22?,28-,29-,30+,31-,35+/m000/s1/i2*17D;19D.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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 2390.45 g/mol, XLogP of -7.88, 66 rotatable bonds, 26 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-[3-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-(deuteriocarbonyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[6-(methylamino)-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 163945222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).