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

C25H33N3O5 — CID 6608561

IUPACN-[(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
SMILESC[C@H](CO)NC(=O)C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C25H33N3O5/c1-17(15-29)27-23(30)13-18-8-4-2-3-5-11-24(31)33-16-20(28-25(18)32)12-19-14-26-22-10-7-6-9-21(19)22/h2,4,6-7,9-10,14,17-18,20,26,29H,3,5,8,11-13,15-16H2,1H3,(H,27,30)(H,28,32)/t17-,18-,20+/m1/s1
InChIKeyLUXVMFQWTRCAKX-GGPKGHCWSA-N
MW455.56 g/mol
LogP2.37
Rot. Bonds6

About 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

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 (PubChem CID 6608561) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID6608561
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC NameN-[(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
SMILESC[C@H](CO)NC(=O)C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C25H33N3O5/c1-17(15-29)27-23(30)13-18-8-4-2-3-5-11-24(31)33-16-20(28-25(18)32)12-19-14-26-22-10-7-6-9-21(19)22/h2,4,6-7,9-10,14,17-18,20,26,29H,3,5,8,11-13,15-16H2,1H3,(H,27,30)(H,28,32)/t17-,18-,20+/m1/s1
InChIKeyLUXVMFQWTRCAKX-GGPKGHCWSA-N
XLogP2.37
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.37
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-(1-hydroxypropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 4622985
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,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)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6607692
(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
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
2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 4091391
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
2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CO)NC(=O)C[C@H]1CC=CCCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of 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?
The InChIKey is LUXVMFQWTRCAKX-GGPKGHCWSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-17(15-29)27-23(30)13-18-8-4-2-3-5-11-24(31)33-16-20(28-25(18)32)12-19-14-26-22-10-7-6-9-21(19)22/h2,4,6-7,9-10,14,17-18,20,26,29H,3,5,8,11-13,15-16H2,1H3,(H,27,30)(H,28,32)/t17-,18-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 455.56 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6608561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).