tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate

C26H35N3O5S — CID 159825054

IUPACtert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)Nc1nc2ccc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2s1
InChIInChI=1S/C26H35N3O5S/c1-26(2,3)34-25(32)29-13-12-18(17-8-6-5-7-9-17)22(29)20(30)14-16-10-11-19-21(15-16)35-23(27-19)28-24(31)33-4/h10-11,15,17-18,22H,5-9,12-14H2,1-4H3,(H,27,28,31)/t18-,22-/m0/s1
InChIKeyNMSOXKSKKBENTO-AVRDEDQJSA-N
MW501.65 g/mol
LogP5.79
Rot. Bonds5

About tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 159825054) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate
PubChem CID159825054
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Nametert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)Nc1nc2ccc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2s1
InChIInChI=1S/C26H35N3O5S/c1-26(2,3)34-25(32)29-13-12-18(17-8-6-5-7-9-17)22(29)20(30)14-16-10-11-19-21(15-16)35-23(27-19)28-24(31)33-4/h10-11,15,17-18,22H,5-9,12-14H2,1-4H3,(H,27,28,31)/t18-,22-/m0/s1
InChIKeyNMSOXKSKKBENTO-AVRDEDQJSA-N
XLogP5.79
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate (CID 159825054) is tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate is COC(=O)Nc1nc2ccc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2s1.
What is the InChIKey of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is NMSOXKSKKBENTO-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-26(2,3)34-25(32)29-13-12-18(17-8-6-5-7-9-17)22(29)20(30)14-16-10-11-19-21(15-16)35-23(27-19)28-24(31)33-4/h10-11,15,17-18,22H,5-9,12-14H2,1-4H3,(H,27,28,31)/t18-,22-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159825054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).