tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

C27H34ClN3O6S — CID 175552150

IUPACtert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CC(c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1cc(Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C27H34ClN3O6S/c1-17(24(32)29-15-19-13-21(28)11-12-23(19)38(5,35)36)30-25(33)22-14-20(18-9-7-6-8-10-18)16-31(22)26(34)37-27(2,3)4/h6-13,17,20,22H,14-16H2,1-5H3,(H,29,32)(H,30,33)
InChIKeyYJJOJXZPGWPWCE-UHFFFAOYSA-N
MW564.10 g/mol
LogP3.66
Rot. Bonds7

About tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 175552150) has the molecular formula C27H34ClN3O6S and a molecular weight of 564.10 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID175552150
Molecular FormulaC27H34ClN3O6S
Molecular Weight564.10 g/mol
Exact Mass563.19
IUPAC Nametert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CC(c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1cc(Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C27H34ClN3O6S/c1-17(24(32)29-15-19-13-21(28)11-12-23(19)38(5,35)36)30-25(33)22-14-20(18-9-7-6-8-10-18)16-31(22)26(34)37-27(2,3)4/h6-13,17,20,22H,14-16H2,1-5H3,(H,29,32)(H,30,33)
InChIKeyYJJOJXZPGWPWCE-UHFFFAOYSA-N
XLogP3.66
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.10
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
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tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 153286696
tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156750640
tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
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CID 175306394
tert-butyl (2R,4S)-2-[[(2S)-1-[[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 174042084
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CID 92508335
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
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CID 58263244
tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 176761523
tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 175552150) is tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is CC(NC(=O)C1CC(c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1cc(Cl)ccc1S(C)(=O)=O.
What is the InChIKey of tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is YJJOJXZPGWPWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O6S/c1-17(24(32)29-15-19-13-21(28)11-12-23(19)38(5,35)36)30-25(33)22-14-20(18-9-7-6-8-10-18)16-31(22)26(34)37-27(2,3)4/h6-13,17,20,22H,14-16H2,1-5H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 564.10 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175552150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).