2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C27H32N2O5 — CID 6607763

IUPAC2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCC(=O)OC[C@H](c2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C27H32N2O5/c30-18-23(16-20-10-4-1-5-11-20)28-25(31)17-22-14-8-3-9-15-26(32)34-19-24(29-27(22)33)21-12-6-2-7-13-21/h1-8,10-13,22-24,30H,9,14-19H2,(H,28,31)(H,29,33)/t22-,23-,24-/m1/s1
InChIKeyAMPFGYYVZNUEMJ-WXFUMESZSA-N
MW464.56 g/mol
LogP2.85
Rot. Bonds7

About 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6607763) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
PubChem CID6607763
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCC(=O)OC[C@H](c2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C27H32N2O5/c30-18-23(16-20-10-4-1-5-11-20)28-25(31)17-22-14-8-3-9-15-26(32)34-19-24(29-27(22)33)21-12-6-2-7-13-21/h1-8,10-13,22-24,30H,9,14-19H2,(H,28,31)(H,29,33)/t22-,23-,24-/m1/s1
InChIKeyAMPFGYYVZNUEMJ-WXFUMESZSA-N
XLogP2.85
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609614
2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608470
2-(5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 4279721
2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609282
2-[(3S,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608615
2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609572
9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6609156
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 6608160
2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 4078725
2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609149
2-[(3R,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608460
2-[(3R,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6608464

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6607763) is 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(C[C@H]1CC=CCCC(=O)OC[C@H](c2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The InChIKey is AMPFGYYVZNUEMJ-WXFUMESZSA-N. The full InChI is InChI=1S/C27H32N2O5/c30-18-23(16-20-10-4-1-5-11-20)28-25(31)17-22-14-8-3-9-15-26(32)34-19-24(29-27(22)33)21-12-6-2-7-13-21/h1-8,10-13,22-24,30H,9,14-19H2,(H,28,31)(H,29,33)/t22-,23-,24-/m1/s1.
What are the key properties of 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 464.56 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6607763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).