benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate

C19H27N3O4 — CID 71461297

IUPACbenzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C19H27N3O4/c1-13(2)16-18(24)21-15(17(23)22-16)10-6-7-11-20-19(25)26-12-14-8-4-3-5-9-14/h3-5,8-9,13,15-16H,6-7,10-12H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyCZCUUIDLIRWWQQ-HOTGVXAUSA-N
MW361.44 g/mol
LogP1.72
Rot. Bonds8

About benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate

benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate (PubChem CID 71461297) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate
PubChem CID71461297
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namebenzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C19H27N3O4/c1-13(2)16-18(24)21-15(17(23)22-16)10-6-7-11-20-19(25)26-12-14-8-4-3-5-9-14/h3-5,8-9,13,15-16H,6-7,10-12H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyCZCUUIDLIRWWQQ-HOTGVXAUSA-N
XLogP1.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate (CID 71461297) is benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate is CC(C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O.
What is the InChIKey of benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate?
The InChIKey is CZCUUIDLIRWWQQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13(2)16-18(24)21-15(17(23)22-16)10-6-7-11-20-19(25)26-12-14-8-4-3-5-9-14/h3-5,8-9,13,15-16H,6-7,10-12H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)/t15-,16-/m0/s1.
What are the key properties of benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate?
benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]butyl]carbamate is sourced from PubChem (CID 71461297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).