N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

C26H36N2O6 — CID 5060279

IUPACN-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESCOCC1NC(=O)C(CC(=O)NC2(CO)CCCC2)CC=CCCC(=O)OC1c1ccccc1
InChIInChI=1S/C26H36N2O6/c1-33-17-21-24(19-10-4-2-5-11-19)34-23(31)13-7-3-6-12-20(25(32)27-21)16-22(30)28-26(18-29)14-8-9-15-26/h2-6,10-11,20-21,24,29H,7-9,12-18H2,1H3,(H,27,32)(H,28,30)
InChIKeyZDOWZGHKKSGVMX-UHFFFAOYSA-N
MW472.58 g/mol
LogP2.57
Rot. Bonds7

About N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (PubChem CID 5060279) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
PubChem CID5060279
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC NameN-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESCOCC1NC(=O)C(CC(=O)NC2(CO)CCCC2)CC=CCCC(=O)OC1c1ccccc1
InChIInChI=1S/C26H36N2O6/c1-33-17-21-24(19-10-4-2-5-11-19)34-23(31)13-7-3-6-12-20(25(32)27-21)16-22(30)28-26(18-29)14-8-9-15-26/h2-6,10-11,20-21,24,29H,7-9,12-18H2,1H3,(H,27,32)(H,28,30)
InChIKeyZDOWZGHKKSGVMX-UHFFFAOYSA-N
XLogP2.57
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 4066622
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
2-[(2S,6R)-5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609598
6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 4605661
2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 3338659
benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
CID 6609339
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
2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4172329
2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608729
2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4523732
2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609065

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (CID 5060279) is N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is COCC1NC(=O)C(CC(=O)NC2(CO)CCCC2)CC=CCCC(=O)OC1c1ccccc1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The InChIKey is ZDOWZGHKKSGVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-33-17-21-24(19-10-4-2-5-11-19)34-23(31)13-7-3-6-12-20(25(32)27-21)16-22(30)28-26(18-29)14-8-9-15-26/h2-6,10-11,20-21,24,29H,7-9,12-18H2,1H3,(H,27,32)(H,28,30).
What are the key properties of N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide has a molecular weight of 472.58 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is sourced from PubChem (CID 5060279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).