benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

C31H31N7O5 — CID 67563554

IUPACbenzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(O)c3)cnc(NC3CC3)c2=O)cc1
InChIInChI=1S/C31H31N7O5/c32-23-12-22(13-25(39)14-23)26-16-35-29(36-24-10-11-24)30(41)38(26)17-27(40)34-15-19-6-8-21(9-7-19)28(33)37-31(42)43-18-20-4-2-1-3-5-20/h1-9,12-14,16,24,39H,10-11,15,17-18,32H2,(H,34,40)(H,35,36)(H2,33,37,42)
InChIKeyAEGIISIVYJBIRJ-UHFFFAOYSA-N
MW581.63 g/mol
LogP3.13
Rot. Bonds10

About benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 67563554) has the molecular formula C31H31N7O5 and a molecular weight of 581.63 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID67563554
Molecular FormulaC31H31N7O5
Molecular Weight581.63 g/mol
Exact Mass581.24
IUPAC Namebenzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(O)c3)cnc(NC3CC3)c2=O)cc1
InChIInChI=1S/C31H31N7O5/c32-23-12-22(13-25(39)14-23)26-16-35-29(36-24-10-11-24)30(41)38(26)17-27(40)34-15-19-6-8-21(9-7-19)28(33)37-31(42)43-18-20-4-2-1-3-5-20/h1-9,12-14,16,24,39H,10-11,15,17-18,32H2,(H,34,40)(H,35,36)(H2,33,37,42)
InChIKeyAEGIISIVYJBIRJ-UHFFFAOYSA-N
XLogP3.13
TPSA186.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (CID 67563554) is benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is NC(=NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(O)c3)cnc(NC3CC3)c2=O)cc1.
What is the InChIKey of benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is AEGIISIVYJBIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O5/c32-23-12-22(13-25(39)14-23)26-16-35-29(36-24-10-11-24)30(41)38(26)17-27(40)34-15-19-6-8-21(9-7-19)28(33)37-31(42)43-18-20-4-2-1-3-5-20/h1-9,12-14,16,24,39H,10-11,15,17-18,32H2,(H,34,40)(H,35,36)(H2,33,37,42).
What are the key properties of benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?
benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 581.63 g/mol, XLogP of 3.13, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 67563554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).