tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate

C34H46N4O10S — CID 142736563

IUPACtert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1OS(=O)(=O)Oc1cc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C34H46N4O10S/c1-21-13-15-23(35-29(39)25-11-9-17-37(25)31(41)45-33(3,4)5)19-27(21)47-49(43,44)48-28-20-24(16-14-22(28)2)36-30(40)26-12-10-18-38(26)32(42)46-34(6,7)8/h13-16,19-20,25-26H,9-12,17-18H2,1-8H3,(H,35,39)(H,36,40)/t25-,26+
InChIKeyIBJOYBJGPFJXSK-WMPKNSHKSA-N
MW702.83 g/mol
LogP5.68
Rot. Bonds8

About tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142736563) has the molecular formula C34H46N4O10S and a molecular weight of 702.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID142736563
Molecular FormulaC34H46N4O10S
Molecular Weight702.83 g/mol
Exact Mass702.29
IUPAC Nametert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1OS(=O)(=O)Oc1cc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C34H46N4O10S/c1-21-13-15-23(35-29(39)25-11-9-17-37(25)31(41)45-33(3,4)5)19-27(21)47-49(43,44)48-28-20-24(16-14-22(28)2)36-30(40)26-12-10-18-38(26)32(42)46-34(6,7)8/h13-16,19-20,25-26H,9-12,17-18H2,1-8H3,(H,35,39)(H,36,40)/t25-,26+
InChIKeyIBJOYBJGPFJXSK-WMPKNSHKSA-N
XLogP5.68
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 142736563) is tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1OS(=O)(=O)Oc1cc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1C.
What is the InChIKey of tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IBJOYBJGPFJXSK-WMPKNSHKSA-N. The full InChI is InChI=1S/C34H46N4O10S/c1-21-13-15-23(35-29(39)25-11-9-17-37(25)31(41)45-33(3,4)5)19-27(21)47-49(43,44)48-28-20-24(16-14-22(28)2)36-30(40)26-12-10-18-38(26)32(42)46-34(6,7)8/h13-16,19-20,25-26H,9-12,17-18H2,1-8H3,(H,35,39)(H,36,40)/t25-,26+.
What are the key properties of tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 702.83 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142736563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).