(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C48H69N5O18 — CID 156680522

About (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 156680522) has the molecular formula C48H69N5O18 and a molecular weight of 1004.10 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 156680522
• Molecular Formula: C48H69N5O18
• Molecular Weight: 1004.10 g/mol
• Exact Mass: 1003.46
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COCCOCCOCCC(=O)CC[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C
• InChI: InChI=1S/C48H69N5O18/c1-26(2)38(51-35(55)24-52-31(23-33(45(52)63)53-36(56)14-15-37(53)57)11-12-32(54)16-17-68-20-21-69-19-18-67-7)44(62)49-27(3)43(61)50-30-10-8-29(25-70-47(66)48(4,5)6)28(22-30)9-13-34-39(58)40(59)41(60)42(71-34)46(64)65/h8,10,14-15,22,26-27,31,33-34,38-42,58-60H,9,11-13,16-21,23-25H2,1-7H3,(H,49,62)(H,50,61)(H,51,55)(H,64,65)/t27-,31+,33+,34-,38-,39-,40+,41-,42-/m0/s1
• InChIKey: NSBQEOSVKFIWCC-DIGBYFTESA-N
• XLogP: -0.46
• TPSA: 323.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.10
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 156680522) is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is COCCOCCOCCC(=O)CC[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NSBQEOSVKFIWCC-DIGBYFTESA-N. The full InChI is InChI=1S/C48H69N5O18/c1-26(2)38(51-35(55)24-52-31(23-33(45(52)63)53-36(56)14-15-37(53)57)11-12-32(54)16-17-68-20-21-69-19-18-67-7)44(62)49-27(3)43(61)50-30-10-8-29(25-70-47(66)48(4,5)6)28(22-30)9-13-34-39(58)40(59)41(60)42(71-34)46(64)65/h8,10,14-15,22,26-27,31,33-34,38-42,58-60H,9,11-13,16-21,23-25H2,1-7H3,(H,49,62)(H,50,61)(H,51,55)(H,64,65)/t27-,31+,33+,34-,38-,39-,40+,41-,42-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1004.10 g/mol, XLogP of -0.46, 27 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156680522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).