benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate

C26H39N3O4 — CID 173285947

IUPACbenzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate
SMILESCN1CCCC/C=C/CCCCC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H39N3O4/c1-29-20-14-7-5-3-2-4-6-11-18-24(30)28-23(25(29)31)17-12-13-19-27-26(32)33-21-22-15-9-8-10-16-22/h2-3,8-10,15-16,23H,4-7,11-14,17-21H2,1H3,(H,27,32)(H,28,30)/b3-2+/t23-/m0/s1
InChIKeyJOLFFIFTCPCRRM-XFBYCMBJSA-N
MW457.62 g/mol
LogP4.33
Rot. Bonds7

About benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate

benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate (PubChem CID 173285947) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate
PubChem CID173285947
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Namebenzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate
SMILESCN1CCCC/C=C/CCCCC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H39N3O4/c1-29-20-14-7-5-3-2-4-6-11-18-24(30)28-23(25(29)31)17-12-13-19-27-26(32)33-21-22-15-9-8-10-16-22/h2-3,8-10,15-16,23H,4-7,11-14,17-21H2,1H3,(H,27,32)(H,28,30)/b3-2+/t23-/m0/s1
InChIKeyJOLFFIFTCPCRRM-XFBYCMBJSA-N
XLogP4.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 122390563
benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate
CID 10210786
benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride
CID 10121116
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CID 110722771
benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate
CID 174979847
benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
CID 44542738
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
CID 132991970
benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
CID 71454072
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate (CID 173285947) is benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate is CN1CCCC/C=C/CCCCC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate?
The InChIKey is JOLFFIFTCPCRRM-XFBYCMBJSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-29-20-14-7-5-3-2-4-6-11-18-24(30)28-23(25(29)31)17-12-13-19-27-26(32)33-21-22-15-9-8-10-16-22/h2-3,8-10,15-16,23H,4-7,11-14,17-21H2,1H3,(H,27,32)(H,28,30)/b3-2+/t23-/m0/s1.
What are the key properties of benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate?
benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate has a molecular weight of 457.62 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate is sourced from PubChem (CID 173285947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).