tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C21H28N4O7 — CID 90690197

IUPACtert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(CNC(=O)On1c(O)ccc1O)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O7/c1-21(2,3)31-20(30)23-15(12-14-8-6-5-7-9-14)18(28)24(4)13-22-19(29)32-25-16(26)10-11-17(25)27/h5-11,15,26-27H,12-13H2,1-4H3,(H,22,29)(H,23,30)/t15-/m0/s1
InChIKeyIKBUQJNKAZFAFK-HNNXBMFYSA-N
MW448.48 g/mol
LogP1.59
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90690197) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID90690197
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC Nametert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(CNC(=O)On1c(O)ccc1O)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O7/c1-21(2,3)31-20(30)23-15(12-14-8-6-5-7-9-14)18(28)24(4)13-22-19(29)32-25-16(26)10-11-17(25)27/h5-11,15,26-27H,12-13H2,1-4H3,(H,22,29)(H,23,30)/t15-/m0/s1
InChIKeyIKBUQJNKAZFAFK-HNNXBMFYSA-N
XLogP1.59
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-dihydroxypyrrol-1-yl) (3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91406069
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123704557
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid
CID 91423043
2-acetamido-N-benzyl-2-(2,5-dihydroxypyrrol-1-yl)acetamide
CID 53687611
(2,5-dihydroxypyrrol-1-yl) (2R)-2-benzamidopropanoate
CID 53701277
(2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-4-methylpentanoate
CID 53746190
(2S)-3-benzyl-4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53819819
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 53932937
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoate
CID 53967055
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 53985124
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate
CID 54026794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90690197) is tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(CNC(=O)On1c(O)ccc1O)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is IKBUQJNKAZFAFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N4O7/c1-21(2,3)31-20(30)23-15(12-14-8-6-5-7-9-14)18(28)24(4)13-22-19(29)32-25-16(26)10-11-17(25)27/h5-11,15,26-27H,12-13H2,1-4H3,(H,22,29)(H,23,30)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 448.48 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90690197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).