ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate

C26H34N6O5 — CID 54257543

IUPACditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate
SMILESCN(c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)c1cnc(N)c(C#N)n1
InChIInChI=1S/C26H34N6O5/c1-25(2,3)36-21(33)13-12-18(24(35)37-26(4,5)6)31-23(34)16-8-10-17(11-9-16)32(7)20-15-29-22(28)19(14-27)30-20/h8-11,15,18H,12-13H2,1-7H3,(H2,28,29)(H,31,34)/t18-/m0/s1
InChIKeyRBDMBHKKPHKVSU-SFHVURJKSA-N
MW510.60 g/mol
LogP3.26
Rot. Bonds8

About ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate (PubChem CID 54257543) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate
PubChem CID54257543
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Nameditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate
SMILESCN(c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)c1cnc(N)c(C#N)n1
InChIInChI=1S/C26H34N6O5/c1-25(2,3)36-21(33)13-12-18(24(35)37-26(4,5)6)31-23(34)16-8-10-17(11-9-16)32(7)20-15-29-22(28)19(14-27)30-20/h8-11,15,18H,12-13H2,1-7H3,(H2,28,29)(H,31,34)/t18-/m0/s1
InChIKeyRBDMBHKKPHKVSU-SFHVURJKSA-N
XLogP3.26
TPSA160.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616232
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269
ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616234
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150
ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676261
(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid
CID 167547137
ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate
CID 23258652
(4S)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165368592

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate (CID 54257543) is ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate is CN(c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)c1cnc(N)c(C#N)n1.
What is the InChIKey of ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate?
The InChIKey is RBDMBHKKPHKVSU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-25(2,3)36-21(33)13-12-18(24(35)37-26(4,5)6)31-23(34)16-8-10-17(11-9-16)32(7)20-15-29-22(28)19(14-27)30-20/h8-11,15,18H,12-13H2,1-7H3,(H2,28,29)(H,31,34)/t18-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate has a molecular weight of 510.60 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 54257543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).