2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide

C31H40N2O5 — CID 58348134

IUPAC2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide
SMILESCC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@@H](C)CCO)C/C=C/C[C@H](Cc2ccccc2)C(=O)OC1c1ccccc1
InChIInChI=1S/C31H40N2O5/c1-3-27-29(24-14-8-5-9-15-24)38-31(37)26(20-23-12-6-4-7-13-23)17-11-10-16-25(30(36)33-27)21-28(35)32-22(2)18-19-34/h4-15,22,25-27,29,34H,3,16-21H2,1-2H3,(H,32,35)(H,33,36)/b11-10+/t22-,25+,26+,27-,29?/m0/s1
InChIKeyXXEGMLKYCISEBA-KDZAABIUSA-N
MW520.67 g/mol
LogP4.27
Rot. Bonds9

About 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide

2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide (PubChem CID 58348134) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide
PubChem CID58348134
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide
SMILESCC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@@H](C)CCO)C/C=C/C[C@H](Cc2ccccc2)C(=O)OC1c1ccccc1
InChIInChI=1S/C31H40N2O5/c1-3-27-29(24-14-8-5-9-15-24)38-31(37)26(20-23-12-6-4-7-13-23)17-11-10-16-25(30(36)33-27)21-28(35)32-22(2)18-19-34/h4-15,22,25-27,29,34H,3,16-21H2,1-2H3,(H,32,35)(H,33,36)/b11-10+/t22-,25+,26+,27-,29?/m0/s1
InChIKeyXXEGMLKYCISEBA-KDZAABIUSA-N
XLogP4.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide?
The IUPAC name of 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide (CID 58348134) is 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide?
The canonical SMILES for 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide is CC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@@H](C)CCO)C/C=C/C[C@H](Cc2ccccc2)C(=O)OC1c1ccccc1.
What is the InChIKey of 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide?
The InChIKey is XXEGMLKYCISEBA-KDZAABIUSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-3-27-29(24-14-8-5-9-15-24)38-31(37)26(20-23-12-6-4-7-13-23)17-11-10-16-25(30(36)33-27)21-28(35)32-22(2)18-19-34/h4-15,22,25-27,29,34H,3,16-21H2,1-2H3,(H,32,35)(H,33,36)/b11-10+/t22-,25+,26+,27-,29?/m0/s1.
What are the key properties of 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide?
2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide has a molecular weight of 520.67 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,8E,11R)-11-benzyl-3-ethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-4-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58348134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).