N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

C24H31N3O5 — CID 4622985

IUPACN-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESCC(CO)NC(=O)CC1CC=CCCC(=O)OCC(Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C24H31N3O5/c1-16(14-28)26-22(29)12-17-7-3-2-4-10-23(30)32-15-19(27-24(17)31)11-18-13-25-21-9-6-5-8-20(18)21/h2-3,5-6,8-9,13,16-17,19,25,28H,4,7,10-12,14-15H2,1H3,(H,26,29)(H,27,31)
InChIKeyQHWUOHDNWGRDGO-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.98
Rot. Bonds6

About N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (PubChem CID 4622985) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
PubChem CID4622985
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC NameN-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESCC(CO)NC(=O)CC1CC=CCCC(=O)OCC(Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C24H31N3O5/c1-16(14-28)26-22(29)12-17-7-3-2-4-10-23(30)32-15-19(27-24(17)31)11-18-13-25-21-9-6-5-8-20(18)21/h2-3,5-6,8-9,13,16-17,19,25,28H,4,7,10-12,14-15H2,1H3,(H,26,29)(H,27,31)
InChIKeyQHWUOHDNWGRDGO-UHFFFAOYSA-N
XLogP1.98
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.98
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

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-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
CID 6608732
2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609089
2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6607692
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-[(3S,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 6607719
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
benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate
CID 6609249
benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
CID 4257587
(3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide
CID 6609026
6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide
CID 4141247

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The IUPAC name of 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) is N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is CC(CO)NC(=O)CC1CC=CCCC(=O)OCC(Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The InChIKey is QHWUOHDNWGRDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-16(14-28)26-22(29)12-17-7-3-2-4-10-23(30)32-15-19(27-24(17)31)11-18-13-25-21-9-6-5-8-20(18)21/h2-3,5-6,8-9,13,16-17,19,25,28H,4,7,10-12,14-15H2,1H3,(H,26,29)(H,27,31).
What are the key properties of N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is sourced from PubChem (CID 4622985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).