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

C43H60N6O15 — CID 139538133

About (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]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-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 139538133) has the molecular formula C43H60N6O15 and a molecular weight of 900.98 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]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-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 139538133
• Molecular Formula: C43H60N6O15
• Molecular Weight: 900.98 g/mol
• Exact Mass: 900.41
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COCCOCCn1cc(CC(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)C(C)(C)C)c(CC[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)N2C(=O)C=CC2=O)cn1
• InChI: InChI=1S/C43H60N6O15/c1-23(2)33(47-39(56)29(49-31(50)12-13-32(49)51)18-25-20-44-48(21-25)14-15-62-17-16-61-7)40(57)45-24(3)38(55)46-28-10-8-27(22-63-42(60)43(4,5)6)26(19-28)9-11-30-34(52)35(53)36(54)37(64-30)41(58)59/h8,10,12-13,19-21,23-24,29-30,33-37,52-54H,9,11,14-18,22H2,1-7H3,(H,45,57)(H,46,55)(H,47,56)(H,58,59)/t24-,29?,30-,33-,34-,35+,36-,37-/m0/s1
• InChIKey: RIAOASYDOVASEZ-RBDJBSTPSA-N
• XLogP: -0.38
• TPSA: 294.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.98
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]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-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 139538133) is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]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-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]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-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is COCCOCCn1cc(CC(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)C(C)(C)C)c(CC[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)N2C(=O)C=CC2=O)cn1.

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

The InChIKey is RIAOASYDOVASEZ-RBDJBSTPSA-N. The full InChI is InChI=1S/C43H60N6O15/c1-23(2)33(47-39(56)29(49-31(50)12-13-32(49)51)18-25-20-44-48(21-25)14-15-62-17-16-61-7)40(57)45-24(3)38(55)46-28-10-8-27(22-63-42(60)43(4,5)6)26(19-28)9-11-30-34(52)35(53)36(54)37(64-30)41(58)59/h8,10,12-13,19-21,23-24,29-30,33-37,52-54H,9,11,14-18,22H2,1-7H3,(H,45,57)(H,46,55)(H,47,56)(H,58,59)/t24-,29?,30-,33-,34-,35+,36-,37-/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-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]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-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 900.98 g/mol, XLogP of -0.38, 22 rotatable bonds, 7 hydrogen bond donors, and 16 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-(2,5-dioxopyrrol-1-yl)-3-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 139538133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).