tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C23H41N3O6S — CID 10814833

IUPACtert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)(C)SC
InChIInChI=1S/C23H41N3O6S/c1-14(2)13-15(20(29)31-8)24-19(28)17(23(6,7)33-9)25-18(27)16-11-10-12-26(16)21(30)32-22(3,4)5/h14-17H,10-13H2,1-9H3,(H,24,28)(H,25,27)/t15-,16-,17-/m0/s1
InChIKeyVSFUGURZLADIRB-ULQDDVLXSA-N
MW487.66 g/mol
LogP2.72
Rot. Bonds9

About tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 10814833) has the molecular formula C23H41N3O6S and a molecular weight of 487.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID10814833
Molecular FormulaC23H41N3O6S
Molecular Weight487.66 g/mol
Exact Mass487.27
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)(C)SC
InChIInChI=1S/C23H41N3O6S/c1-14(2)13-15(20(29)31-8)24-19(28)17(23(6,7)33-9)25-18(27)16-11-10-12-26(16)21(30)32-22(3,4)5/h14-17H,10-13H2,1-9H3,(H,24,28)(H,25,27)/t15-,16-,17-/m0/s1
InChIKeyVSFUGURZLADIRB-ULQDDVLXSA-N
XLogP2.72
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 122209487
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CID 145456507
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CID 14187510
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CID 163409985

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 10814833) is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)(C)SC.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VSFUGURZLADIRB-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H41N3O6S/c1-14(2)13-15(20(29)31-8)24-19(28)17(23(6,7)33-9)25-18(27)16-11-10-12-26(16)21(30)32-22(3,4)5/h14-17H,10-13H2,1-9H3,(H,24,28)(H,25,27)/t15-,16-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 487.66 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10814833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).