2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide

C25H34N2O5 — CID 6605390

IUPAC2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESO=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OCCNC1=O)NC1(CO)CCCC1
InChIInChI=1S/C25H34N2O5/c28-18-25(12-6-7-13-25)27-22(29)17-20-10-4-5-11-21(16-19-8-2-1-3-9-19)24(31)32-15-14-26-23(20)30/h1-5,8-9,20-21,28H,6-7,10-18H2,(H,26,30)(H,27,29)/t20-,21+/m1/s1
InChIKeyIQJNIFHMAKERKK-RTWAWAEBSA-N
MW442.56 g/mol
LogP2.28
Rot. Bonds6

About 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide

2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (PubChem CID 6605390) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

Molecular Properties

Compound Name2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
PubChem CID6605390
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESO=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OCCNC1=O)NC1(CO)CCCC1
InChIInChI=1S/C25H34N2O5/c28-18-25(12-6-7-13-25)27-22(29)17-20-10-4-5-11-21(16-19-8-2-1-3-9-19)24(31)32-15-14-26-23(20)30/h1-5,8-9,20-21,28H,6-7,10-18H2,(H,26,30)(H,27,29)/t20-,21+/m1/s1
InChIKeyIQJNIFHMAKERKK-RTWAWAEBSA-N
XLogP2.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.28
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-[(2S,6R,11R)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608442
2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608520
2-(5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 3439827
2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6607894
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6607920
2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608721
benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
CID 6607926
2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4172329
2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609336
2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 4559385
2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609190
2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 5173956

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The IUPAC name of 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (CID 6605390) is 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.
What is the SMILES notation for 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The canonical SMILES for 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OCCNC1=O)NC1(CO)CCCC1.
What is the InChIKey of 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The InChIKey is IQJNIFHMAKERKK-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34N2O5/c28-18-25(12-6-7-13-25)27-22(29)17-20-10-4-5-11-21(16-19-8-2-1-3-9-19)24(31)32-15-14-26-23(20)30/h1-5,8-9,20-21,28H,6-7,10-18H2,(H,26,30)(H,27,29)/t20-,21+/m1/s1.
What are the key properties of 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide has a molecular weight of 442.56 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,11S)-11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is sourced from PubChem (CID 6605390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).