tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C29H35N3O5S — CID 10482345

IUPACtert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O5S/c1-29(2,3)37-28(36)32-17-21(33)15-24(32)26(34)30-23(14-20-18-38-25-13-9-8-12-22(20)25)27(35)31(4)16-19-10-6-5-7-11-19/h5-13,18,21,23-24,33H,14-17H2,1-4H3,(H,30,34)/t21-,23+,24+/m1/s1
InChIKeyZFPWXVXTMFRABV-NHTMILBNSA-N
MW537.68 g/mol
LogP3.96
Rot. Bonds7

About tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 10482345) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID10482345
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Nametert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O5S/c1-29(2,3)37-28(36)32-17-21(33)15-24(32)26(34)30-23(14-20-18-38-25-13-9-8-12-22(20)25)27(35)31(4)16-19-10-6-5-7-11-19/h5-13,18,21,23-24,33H,14-17H2,1-4H3,(H,30,34)/t21-,23+,24+/m1/s1
InChIKeyZFPWXVXTMFRABV-NHTMILBNSA-N
XLogP3.96
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10347506
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
CID 10346757
tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68990901
tert-butyl (2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230213
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230204
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
tert-butyl (2S,4R)-2-[[(2S)-butan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41374897
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
(2,5-dioxopyrrolidin-1-yl) 3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130295676
(2S)-2-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 148747794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 10482345) is tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CN(Cc1ccccc1)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is ZFPWXVXTMFRABV-NHTMILBNSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-29(2,3)37-28(36)32-17-21(33)15-24(32)26(34)30-23(14-20-18-38-25-13-9-8-12-22(20)25)27(35)31(4)16-19-10-6-5-7-11-19/h5-13,18,21,23-24,33H,14-17H2,1-4H3,(H,30,34)/t21-,23+,24+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 537.68 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10482345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).