(2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide

C31H40N2O7 — CID 11848168

IUPAC(2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide
SMILESO=C1NCCCCCC/C=C/CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C31H40N2O7/c34-24-19-22-15-9-10-16-23(22)25(24)33-31(38)29(40-20-21-13-7-6-8-14-21)27(36)26(35)28-30(37)32-17-11-4-2-1-3-5-12-18-39-28/h5-10,12-16,24-29,34-36H,1-4,11,17-20H2,(H,32,37)(H,33,38)/b12-5+/t24-,25+,26-,27-,28-,29-/m1/s1
InChIKeyJPWJSGBRRUJZFX-SBMOPXESSA-N
MW552.67 g/mol
LogP2.09
Rot. Bonds8

About (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide

(2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide (PubChem CID 11848168) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide.

Molecular Properties

Compound Name(2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide
PubChem CID11848168
Molecular FormulaC31H40N2O7
Molecular Weight552.67 g/mol
Exact Mass552.28
IUPAC Name(2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide
SMILESO=C1NCCCCCC/C=C/CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C31H40N2O7/c34-24-19-22-15-9-10-16-23(22)25(24)33-31(38)29(40-20-21-13-7-6-8-14-21)27(36)26(35)28-30(37)32-17-11-4-2-1-3-5-12-18-39-28/h5-10,12-16,24-29,34-36H,1-4,11,17-20H2,(H,32,37)(H,33,38)/b12-5+/t24-,25+,26-,27-,28-,29-/m1/s1
InChIKeyJPWJSGBRRUJZFX-SBMOPXESSA-N
XLogP2.09
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide?
The IUPAC name of (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide (CID 11848168) is (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide.
What is the SMILES notation for (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide?
The canonical SMILES for (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide is O=C1NCCCCCC/C=C/CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide?
The InChIKey is JPWJSGBRRUJZFX-SBMOPXESSA-N. The full InChI is InChI=1S/C31H40N2O7/c34-24-19-22-15-9-10-16-23(22)25(24)33-31(38)29(40-20-21-13-7-6-8-14-21)27(36)26(35)28-30(37)32-17-11-4-2-1-3-5-12-18-39-28/h5-10,12-16,24-29,34-36H,1-4,11,17-20H2,(H,32,37)(H,33,38)/b12-5+/t24-,25+,26-,27-,28-,29-/m1/s1.
What are the key properties of (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide?
(2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide has a molecular weight of 552.67 g/mol, XLogP of 2.09, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide is sourced from PubChem (CID 11848168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).