(2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid

C30H38N4O12 — CID 166777965

IUPAC(2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC=O)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)C[C@H]2O)c1
InChIInChI=1S/C30H38N4O12/c1-15(2)26(33-23(38)12-34-24(39)8-9-25(34)40)29(42)31-16(3)28(41)32-19-6-4-18(13-45-14-35)17(10-19)5-7-22-20(36)11-21(37)27(46-22)30(43)44/h4,6,8-10,14-16,20-22,26-27,36-37H,5,7,11-13H2,1-3H3,(H,31,42)(H,32,41)(H,33,38)(H,43,44)/t16-,20+,21-,22-,26-,27-/m0/s1
InChIKeyGRWOFEBBJNPHJF-BUZWLXTASA-N
MW646.65 g/mol
LogP-1.23
Rot. Bonds15

About (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 166777965) has the molecular formula C30H38N4O12 and a molecular weight of 646.65 g/mol. Its IUPAC name is (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid
PubChem CID166777965
Molecular FormulaC30H38N4O12
Molecular Weight646.65 g/mol
Exact Mass646.25
IUPAC Name(2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC=O)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)C[C@H]2O)c1
InChIInChI=1S/C30H38N4O12/c1-15(2)26(33-23(38)12-34-24(39)8-9-25(34)40)29(42)31-16(3)28(41)32-19-6-4-18(13-45-14-35)17(10-19)5-7-22-20(36)11-21(37)27(46-22)30(43)44/h4,6,8-10,14-16,20-22,26-27,36-37H,5,7,11-13H2,1-3H3,(H,31,42)(H,32,41)(H,33,38)(H,43,44)/t16-,20+,21-,22-,26-,27-/m0/s1
InChIKeyGRWOFEBBJNPHJF-BUZWLXTASA-N
XLogP-1.23
TPSA237.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 5-1.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid (CID 166777965) is (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid is CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC=O)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)C[C@H]2O)c1.
What is the InChIKey of (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is GRWOFEBBJNPHJF-BUZWLXTASA-N. The full InChI is InChI=1S/C30H38N4O12/c1-15(2)26(33-23(38)12-34-24(39)8-9-25(34)40)29(42)31-16(3)28(41)32-19-6-4-18(13-45-14-35)17(10-19)5-7-22-20(36)11-21(37)27(46-22)30(43)44/h4,6,8-10,14-16,20-22,26-27,36-37H,5,7,11-13H2,1-3H3,(H,31,42)(H,32,41)(H,33,38)(H,43,44)/t16-,20+,21-,22-,26-,27-/m0/s1.
What are the key properties of (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid?
(2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 646.65 g/mol, XLogP of -1.23, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166777965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).