tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate

C27H35N3O7S — CID 44604997

IUPACtert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H35N3O7S/c1-18-13-15-20(16-14-18)38(34,35)29-23(25(32)36-5)22(19-10-7-6-8-11-19)28-24(31)21-12-9-17-30(21)26(33)37-27(2,3)4/h6-8,10-11,13-16,21-23,29H,9,12,17H2,1-5H3,(H,28,31)/t21-,22-,23-/m0/s1
InChIKeyMVSYGRVGHOUZPL-VABKMULXSA-N
MW545.66 g/mol
LogP3.07
Rot. Bonds8

About tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 44604997) has the molecular formula C27H35N3O7S and a molecular weight of 545.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID44604997
Molecular FormulaC27H35N3O7S
Molecular Weight545.66 g/mol
Exact Mass545.22
IUPAC Nametert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H35N3O7S/c1-18-13-15-20(16-14-18)38(34,35)29-23(25(32)36-5)22(19-10-7-6-8-11-19)28-24(31)21-12-9-17-30(21)26(33)37-27(2,3)4/h6-8,10-11,13-16,21-23,29H,9,12,17H2,1-5H3,(H,28,31)/t21-,22-,23-/m0/s1
InChIKeyMVSYGRVGHOUZPL-VABKMULXSA-N
XLogP3.07
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 88832945
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 15690074
methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 69463191
tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132600130
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 110607489
(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 102295516
tert-butyl 2-[[2-methoxy-2-(4-methylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 142633745

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 44604997) is tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MVSYGRVGHOUZPL-VABKMULXSA-N. The full InChI is InChI=1S/C27H35N3O7S/c1-18-13-15-20(16-14-18)38(34,35)29-23(25(32)36-5)22(19-10-7-6-8-11-19)28-24(31)21-12-9-17-30(21)26(33)37-27(2,3)4/h6-8,10-11,13-16,21-23,29H,9,12,17H2,1-5H3,(H,28,31)/t21-,22-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 44604997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).