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

C26H34N6O5 — CID 15616232

IUPACditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc(N)c(C#N)n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N6O5/c1-25(2,3)36-21(33)12-11-19(24(35)37-26(4,5)6)32-23(34)16-7-9-17(10-8-16)29-14-18-15-30-22(28)20(13-27)31-18/h7-10,15,19,29H,11-12,14H2,1-6H3,(H2,28,30)(H,32,34)/t19-/m0/s1
InChIKeyBWWKGBCOXMXTCT-IBGZPJMESA-N
MW510.60 g/mol
LogP3.10
Rot. Bonds9

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 15616232) 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 CID15616232
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
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc(N)c(C#N)n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N6O5/c1-25(2,3)36-21(33)12-11-19(24(35)37-26(4,5)6)32-23(34)16-7-9-17(10-8-16)29-14-18-15-30-22(28)20(13-27)31-18/h7-10,15,19,29H,11-12,14H2,1-6H3,(H2,28,30)(H,32,34)/t19-/m0/s1
InChIKeyBWWKGBCOXMXTCT-IBGZPJMESA-N
XLogP3.10
TPSA169.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
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 54257543
ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616234
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
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 (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
(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
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269

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 15616232) 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 CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc(N)c(C#N)n2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is BWWKGBCOXMXTCT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34N6O5/c1-25(2,3)36-21(33)12-11-19(24(35)37-26(4,5)6)32-23(34)16-7-9-17(10-8-16)29-14-18-15-30-22(28)20(13-27)31-18/h7-10,15,19,29H,11-12,14H2,1-6H3,(H2,28,30)(H,32,34)/t19-/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 3.10, 9 rotatable bonds, 3 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 15616232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).