benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate

C25H28N4O4 — CID 174979847

IUPACbenzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate
SMILESO=C1CN(Cc2c[nH]c3ccccc23)C(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)N1
InChIInChI=1S/C25H28N4O4/c30-23-16-29(15-19-14-27-21-11-5-4-10-20(19)21)24(31)22(28-23)12-6-7-13-26-25(32)33-17-18-8-2-1-3-9-18/h1-5,8-11,14,22,27H,6-7,12-13,15-17H2,(H,26,32)(H,28,30)/t22-/m1/s1
InChIKeyVRHQZGVQGLXPRN-JOCHJYFZSA-N
MW448.52 g/mol
LogP3.09
Rot. Bonds9

About benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate

benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate (PubChem CID 174979847) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate
PubChem CID174979847
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namebenzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate
SMILESO=C1CN(Cc2c[nH]c3ccccc23)C(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)N1
InChIInChI=1S/C25H28N4O4/c30-23-16-29(15-19-14-27-21-11-5-4-10-20(19)21)24(31)22(28-23)12-6-7-13-26-25(32)33-17-18-8-2-1-3-9-18/h1-5,8-11,14,22,27H,6-7,12-13,15-17H2,(H,26,32)(H,28,30)/t22-/m1/s1
InChIKeyVRHQZGVQGLXPRN-JOCHJYFZSA-N
XLogP3.09
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate with MolForge

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Related Compounds

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benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate (CID 174979847) is benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate is O=C1CN(Cc2c[nH]c3ccccc23)C(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate?
The InChIKey is VRHQZGVQGLXPRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-23-16-29(15-19-14-27-21-11-5-4-10-20(19)21)24(31)22(28-23)12-6-7-13-26-25(32)33-17-18-8-2-1-3-9-18/h1-5,8-11,14,22,27H,6-7,12-13,15-17H2,(H,26,32)(H,28,30)/t22-/m1/s1.
What are the key properties of benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate?
benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate has a molecular weight of 448.52 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate is sourced from PubChem (CID 174979847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).