benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

C35H40N8O5 — CID 67564457

IUPACbenzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCCNc1ncc(-c2cc(N)cc(C(=O)N[C@H](C)CC)c2)n(CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c1=O
InChIInChI=1S/C35H40N8O5/c1-4-22(3)41-33(45)27-15-26(16-28(36)17-27)29-19-40-32(38-5-2)34(46)43(29)20-30(44)39-18-23-11-13-25(14-12-23)31(37)42-35(47)48-21-24-9-7-6-8-10-24/h6-17,19,22H,4-5,18,20-21,36H2,1-3H3,(H,38,40)(H,39,44)(H,41,45)(H2,37,42,47)/t22-/m1/s1
InChIKeyNHBDYKVKVJTCHP-JOCHJYFZSA-N
MW652.76 g/mol
LogP3.81
Rot. Bonds13

About benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 67564457) has the molecular formula C35H40N8O5 and a molecular weight of 652.76 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID67564457
Molecular FormulaC35H40N8O5
Molecular Weight652.76 g/mol
Exact Mass652.31
IUPAC Namebenzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCCNc1ncc(-c2cc(N)cc(C(=O)N[C@H](C)CC)c2)n(CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c1=O
InChIInChI=1S/C35H40N8O5/c1-4-22(3)41-33(45)27-15-26(16-28(36)17-27)29-19-40-32(38-5-2)34(46)43(29)20-30(44)39-18-23-11-13-25(14-12-23)31(37)42-35(47)48-21-24-9-7-6-8-10-24/h6-17,19,22H,4-5,18,20-21,36H2,1-3H3,(H,38,40)(H,39,44)(H,41,45)(H2,37,42,47)/t22-/m1/s1
InChIKeyNHBDYKVKVJTCHP-JOCHJYFZSA-N
XLogP3.81
TPSA195.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.76
LogP ≤ 53.81
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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Related Compounds

benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 67564126
benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform
CID 142232112
benzyl N-[amino-[4-[[[2-[6-[3-amino-5-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 72646114
3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 142232243
benzyl N-[amino-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-3-(cyclopropylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 67563554
[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid
CID 173225171
benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid
CID 142232165
2-(dimethylamino)ethyl 3-amino-5-[5-(cyclopropylamino)-6-oxo-1-[2-oxo-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]ethyl]pyrazin-2-yl]benzoate
CID 67564114
3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide
CID 142232535
3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate
CID 142232104
[[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate
CID 72644198
ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
CID 57487816

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (CID 67564457) is benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-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-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is CCNc1ncc(-c2cc(N)cc(C(=O)N[C@H](C)CC)c2)n(CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c1=O.
What is the InChIKey of benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is NHBDYKVKVJTCHP-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H40N8O5/c1-4-22(3)41-33(45)27-15-26(16-28(36)17-27)29-19-40-32(38-5-2)34(46)43(29)20-30(44)39-18-23-11-13-25(14-12-23)31(37)42-35(47)48-21-24-9-7-6-8-10-24/h6-17,19,22H,4-5,18,20-21,36H2,1-3H3,(H,38,40)(H,39,44)(H,41,45)(H2,37,42,47)/t22-/m1/s1.
What are the key properties of benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?
benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 652.76 g/mol, XLogP of 3.81, 13 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-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(ethylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 67564457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).