tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

C24H43N3O5 — CID 58850067

IUPACtert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCN[C@H](C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C24H43N3O5/c1-23(2,3)19(26-20(29)18(25-7)15-11-9-8-10-12-15)21(30)27-14-16(28)13-17(27)22(31)32-24(4,5)6/h15-19,25,28H,8-14H2,1-7H3,(H,26,29)/t16-,17-,18-,19+/m0/s1
InChIKeyKAHVTENSXDWOGR-CADBVGFASA-N
MW453.62 g/mol
LogP1.99
Rot. Bonds6

About tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 58850067) has the molecular formula C24H43N3O5 and a molecular weight of 453.62 g/mol. Its IUPAC name is tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID58850067
Molecular FormulaC24H43N3O5
Molecular Weight453.62 g/mol
Exact Mass453.32
IUPAC Nametert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCN[C@H](C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C24H43N3O5/c1-23(2,3)19(26-20(29)18(25-7)15-11-9-8-10-12-15)21(30)27-14-16(28)13-17(27)22(31)32-24(4,5)6/h15-19,25,28H,8-14H2,1-7H3,(H,26,29)/t16-,17-,18-,19+/m0/s1
InChIKeyKAHVTENSXDWOGR-CADBVGFASA-N
XLogP1.99
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 58850067) is tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is CN[C@H](C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is KAHVTENSXDWOGR-CADBVGFASA-N. The full InChI is InChI=1S/C24H43N3O5/c1-23(2,3)19(26-20(29)18(25-7)15-11-9-8-10-12-15)21(30)27-14-16(28)13-17(27)22(31)32-24(4,5)6/h15-19,25,28H,8-14H2,1-7H3,(H,26,29)/t16-,17-,18-,19+/m0/s1.
What are the key properties of tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 453.62 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58850067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).