benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate

C26H30N8O6 — CID 59146556

IUPACbenzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
SMILESNc1nc(C(=O)NCCNC(=O)OCc2ccccc2)c(N)nc1C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H30N8O6/c27-21-19(23(35)29-11-13-31-25(37)39-15-17-7-3-1-4-8-17)33-22(28)20(34-21)24(36)30-12-14-32-26(38)40-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H2,28,33)(H2,27,34)(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKeyAMUPXWZDEJRONN-UHFFFAOYSA-N
MW550.58 g/mol
LogP0.95
Rot. Bonds12

About benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate

benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 59146556) has the molecular formula C26H30N8O6 and a molecular weight of 550.58 g/mol. Its IUPAC name is benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
PubChem CID59146556
Molecular FormulaC26H30N8O6
Molecular Weight550.58 g/mol
Exact Mass550.23
IUPAC Namebenzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
SMILESNc1nc(C(=O)NCCNC(=O)OCc2ccccc2)c(N)nc1C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H30N8O6/c27-21-19(23(35)29-11-13-31-25(37)39-15-17-7-3-1-4-8-17)33-22(28)20(34-21)24(36)30-12-14-32-26(38)40-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H2,28,33)(H2,27,34)(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKeyAMUPXWZDEJRONN-UHFFFAOYSA-N
XLogP0.95
TPSA212.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate (CID 59146556) is benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate is Nc1nc(C(=O)NCCNC(=O)OCc2ccccc2)c(N)nc1C(=O)NCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is AMUPXWZDEJRONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O6/c27-21-19(23(35)29-11-13-31-25(37)39-15-17-7-3-1-4-8-17)33-22(28)20(34-21)24(36)30-12-14-32-26(38)40-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H2,28,33)(H2,27,34)(H,29,35)(H,30,36)(H,31,37)(H,32,38).
What are the key properties of benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?
benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 550.58 g/mol, XLogP of 0.95, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[3,6-diamino-5-[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 59146556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).