(2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide

C29H24F2N4O5S2 — CID 170962768

IUPAC(2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1ccc2scnc2c1)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C29H24F2N4O5S2/c30-29(31)39-18-11-20(28(38)32-12-16-5-7-23-19(9-16)34-15-41-23)35(14-18)26(36)13-33-27(37)17-6-8-25-22(10-17)40-21-3-1-2-4-24(21)42-25/h1-10,15,18,20,29H,11-14H2,(H,32,38)(H,33,37)/t18-,20+/m1/s1
InChIKeyUBXZUKYXCHDWEN-QUCCMNQESA-N
MW610.66 g/mol
LogP4.81
Rot. Bonds8

About (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 170962768) has the molecular formula C29H24F2N4O5S2 and a molecular weight of 610.66 g/mol. Its IUPAC name is (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID170962768
Molecular FormulaC29H24F2N4O5S2
Molecular Weight610.66 g/mol
Exact Mass610.12
IUPAC Name(2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1ccc2scnc2c1)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C29H24F2N4O5S2/c30-29(31)39-18-11-20(28(38)32-12-16-5-7-23-19(9-16)34-15-41-23)35(14-18)26(36)13-33-27(37)17-6-8-25-22(10-17)40-21-3-1-2-4-24(21)42-25/h1-10,15,18,20,29H,11-14H2,(H,32,38)(H,33,37)/t18-,20+/m1/s1
InChIKeyUBXZUKYXCHDWEN-QUCCMNQESA-N
XLogP4.81
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide (CID 170962768) is (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide is O=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1ccc2scnc2c1)c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is UBXZUKYXCHDWEN-QUCCMNQESA-N. The full InChI is InChI=1S/C29H24F2N4O5S2/c30-29(31)39-18-11-20(28(38)32-12-16-5-7-23-19(9-16)34-15-41-23)35(14-18)26(36)13-33-27(37)17-6-8-25-22(10-17)40-21-3-1-2-4-24(21)42-25/h1-10,15,18,20,29H,11-14H2,(H,32,38)(H,33,37)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 610.66 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170962768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).