N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide

C28H37N3O5 — CID 6608732

IUPACN-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)NC1(CO)CCCC1
InChIInChI=1S/C28H37N3O5/c32-19-28(13-7-8-14-28)31-25(33)16-20-9-3-1-2-4-12-26(34)36-18-22(30-27(20)35)15-21-17-29-24-11-6-5-10-23(21)24/h1,3,5-6,10-11,17,20,22,29,32H,2,4,7-9,12-16,18-19H2,(H,30,35)(H,31,33)/t20-,22+/m1/s1
InChIKeyFEUYNAXYACWOIJ-IRLDBZIGSA-N
MW495.62 g/mol
LogP3.30
Rot. Bonds6

About N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide

N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide (PubChem CID 6608732) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
PubChem CID6608732
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC NameN-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)NC1(CO)CCCC1
InChIInChI=1S/C28H37N3O5/c32-19-28(13-7-8-14-28)31-25(33)16-20-9-3-1-2-4-12-26(34)36-18-22(30-27(20)35)15-21-17-29-24-11-6-5-10-23(21)24/h1,3,5-6,10-11,17,20,22,29,32H,2,4,7-9,12-16,18-19H2,(H,30,35)(H,31,33)/t20-,22+/m1/s1
InChIKeyFEUYNAXYACWOIJ-IRLDBZIGSA-N
XLogP3.30
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4172329
N-[(2R)-1-hydroxypropan-2-yl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
CID 6608561
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
N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 4622985
2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4523732
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-(5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 3439827
2-(5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4620605
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-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609190

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide (CID 6608732) is N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide is O=C(C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)NC1(CO)CCCC1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide?
The InChIKey is FEUYNAXYACWOIJ-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H37N3O5/c32-19-28(13-7-8-14-28)31-25(33)16-20-9-3-1-2-4-12-26(34)36-18-22(30-27(20)35)15-21-17-29-24-11-6-5-10-23(21)24/h1,3,5-6,10-11,17,20,22,29,32H,2,4,7-9,12-16,18-19H2,(H,30,35)(H,31,33)/t20-,22+/m1/s1.
What are the key properties of N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide?
N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide has a molecular weight of 495.62 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide is sourced from PubChem (CID 6608732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).