benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate

C22H25N3O4 — CID 71454072

IUPACbenzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
SMILESO=C(NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)OCc1ccccc1
InChIInChI=1S/C22H25N3O4/c26-20-18(24-21(27)19(25-20)14-16-8-3-1-4-9-16)12-7-13-23-22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,28)(H,24,27)(H,25,26)/t18-,19-/m0/s1
InChIKeyNDUMHCWVOGKGBN-OALUTQOASA-N
MW395.46 g/mol
LogP1.92
Rot. Bonds8

About benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate

benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate (PubChem CID 71454072) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
PubChem CID71454072
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namebenzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
SMILESO=C(NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)OCc1ccccc1
InChIInChI=1S/C22H25N3O4/c26-20-18(24-21(27)19(25-20)14-16-8-3-1-4-9-16)12-7-13-23-22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,28)(H,24,27)(H,25,26)/t18-,19-/m0/s1
InChIKeyNDUMHCWVOGKGBN-OALUTQOASA-N
XLogP1.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
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
benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 24778040
benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate
CID 15699501
benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 24777044
(4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 52942900
(4-chlorophenyl)methyl N-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 52943017
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 11607337
benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride
CID 21064406
benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
CID 132991970

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate (CID 71454072) is benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate is O=C(NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate?
The InChIKey is NDUMHCWVOGKGBN-OALUTQOASA-N. The full InChI is InChI=1S/C22H25N3O4/c26-20-18(24-21(27)19(25-20)14-16-8-3-1-4-9-16)12-7-13-23-22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,28)(H,24,27)(H,25,26)/t18-,19-/m0/s1.
What are the key properties of benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate?
benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate is sourced from PubChem (CID 71454072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).