tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate

C28H35N3O6 — CID 57090307

IUPACtert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate
SMILESCNC(=O)[C@@](Cc1ccccc1)(C[C@@H](CNC(=O)OC(C)(C)C)c1ccc(O)cc1)n1c(O)ccc1O
InChIInChI=1S/C28H35N3O6/c1-27(2,3)37-26(36)30-18-21(20-10-12-22(32)13-11-20)17-28(25(35)29-4,16-19-8-6-5-7-9-19)31-23(33)14-15-24(31)34/h5-15,21,32-34H,16-18H2,1-4H3,(H,29,35)(H,30,36)/t21-,28+/m0/s1
InChIKeyCAEJTDQGXRSRRN-RBTNQOKQSA-N
MW509.60 g/mol
LogP3.99
Rot. Bonds9

About tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate

tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate (PubChem CID 57090307) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate
PubChem CID57090307
Molecular FormulaC28H35N3O6
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Nametert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate
SMILESCNC(=O)[C@@](Cc1ccccc1)(C[C@@H](CNC(=O)OC(C)(C)C)c1ccc(O)cc1)n1c(O)ccc1O
InChIInChI=1S/C28H35N3O6/c1-27(2,3)37-26(36)30-18-21(20-10-12-22(32)13-11-20)17-28(25(35)29-4,16-19-8-6-5-7-9-19)31-23(33)14-15-24(31)34/h5-15,21,32-34H,16-18H2,1-4H3,(H,29,35)(H,30,36)/t21-,28+/m0/s1
InChIKeyCAEJTDQGXRSRRN-RBTNQOKQSA-N
XLogP3.99
TPSA133.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123704557
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid
CID 90796687
(2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate
CID 44544311
(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
tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylprop-2-enyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 53935537
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 54035018
tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54035221
(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 54152887
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 54163875
(2,5-dihydroxypyrrol-1-yl) (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate (CID 57090307) is tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate is CNC(=O)[C@@](Cc1ccccc1)(C[C@@H](CNC(=O)OC(C)(C)C)c1ccc(O)cc1)n1c(O)ccc1O.
What is the InChIKey of tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate?
The InChIKey is CAEJTDQGXRSRRN-RBTNQOKQSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-27(2,3)37-26(36)30-18-21(20-10-12-22(32)13-11-20)17-28(25(35)29-4,16-19-8-6-5-7-9-19)31-23(33)14-15-24(31)34/h5-15,21,32-34H,16-18H2,1-4H3,(H,29,35)(H,30,36)/t21-,28+/m0/s1.
What are the key properties of tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate?
tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate has a molecular weight of 509.60 g/mol, XLogP of 3.99, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S)-4-benzyl-4-(2,5-dihydroxypyrrol-1-yl)-2-(4-hydroxyphenyl)-5-(methylamino)-5-oxopentyl]carbamate is sourced from PubChem (CID 57090307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).