tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate

C21H30N6O4 — CID 162717250

IUPACtert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate
SMILESCN1CCN(C(=O)C[C@H](N)C(=O)Nc2ccc3nc(C(=O)OC(C)(C)C)[nH]c3c2)CC1
InChIInChI=1S/C21H30N6O4/c1-21(2,3)31-20(30)18-24-15-6-5-13(11-16(15)25-18)23-19(29)14(22)12-17(28)27-9-7-26(4)8-10-27/h5-6,11,14H,7-10,12,22H2,1-4H3,(H,23,29)(H,24,25)/t14-/m0/s1
InChIKeyVXYGLTWOPWADCY-AWEZNQCLSA-N
MW430.51 g/mol
LogP0.95
Rot. Bonds5

About tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate

tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate (PubChem CID 162717250) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate
PubChem CID162717250
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Nametert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate
SMILESCN1CCN(C(=O)C[C@H](N)C(=O)Nc2ccc3nc(C(=O)OC(C)(C)C)[nH]c3c2)CC1
InChIInChI=1S/C21H30N6O4/c1-21(2,3)31-20(30)18-24-15-6-5-13(11-16(15)25-18)23-19(29)14(22)12-17(28)27-9-7-26(4)8-10-27/h5-6,11,14H,7-10,12,22H2,1-4H3,(H,23,29)(H,24,25)/t14-/m0/s1
InChIKeyVXYGLTWOPWADCY-AWEZNQCLSA-N
XLogP0.95
TPSA133.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate?
The IUPAC name of tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate (CID 162717250) is tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate is CN1CCN(C(=O)C[C@H](N)C(=O)Nc2ccc3nc(C(=O)OC(C)(C)C)[nH]c3c2)CC1.
What is the InChIKey of tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate?
The InChIKey is VXYGLTWOPWADCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-21(2,3)31-20(30)18-24-15-6-5-13(11-16(15)25-18)23-19(29)14(22)12-17(28)27-9-7-26(4)8-10-27/h5-6,11,14H,7-10,12,22H2,1-4H3,(H,23,29)(H,24,25)/t14-/m0/s1.
What are the key properties of tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate?
tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 162717250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).