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

C29H36N2O5 — CID 6608615

IUPAC2-[(3S,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C29H36N2O5/c32-20-25(17-22-11-5-3-6-12-22)30-27(33)19-24-15-9-1-2-10-16-28(34)36-21-26(31-29(24)35)18-23-13-7-4-8-14-23/h1,3-9,11-14,24-26,32H,2,10,15-21H2,(H,30,33)(H,31,35)/t24-,25-,26+/m1/s1
InChIKeyRVKDAIWEKKWIEY-CYXNTTPDSA-N
MW492.62 g/mol
LogP3.11
Rot. Bonds8

About 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

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 (PubChem CID 6608615) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3S,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
PubChem CID6608615
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name2-[(3S,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C29H36N2O5/c32-20-25(17-22-11-5-3-6-12-22)30-27(33)19-24-15-9-1-2-10-16-28(34)36-21-26(31-29(24)35)18-23-13-7-4-8-14-23/h1,3-9,11-14,24-26,32H,2,10,15-21H2,(H,30,33)(H,31,35)/t24-,25-,26+/m1/s1
InChIKeyRVKDAIWEKKWIEY-CYXNTTPDSA-N
XLogP3.11
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.11
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)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609572
2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608633
2-[(3R,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609088
N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
CID 4245125
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-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 6609421
2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 6609426
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
2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 4078725
2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 5181358
2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 5086543
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is RVKDAIWEKKWIEY-CYXNTTPDSA-N. The full InChI is InChI=1S/C29H36N2O5/c32-20-25(17-22-11-5-3-6-12-22)30-27(33)19-24-15-9-1-2-10-16-28(34)36-21-26(31-29(24)35)18-23-13-7-4-8-14-23/h1,3-9,11-14,24-26,32H,2,10,15-21H2,(H,30,33)(H,31,35)/t24-,25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 492.62 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6608615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).