benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C25H25N3O4S — CID 10095933

IUPACbenzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H25N3O4S/c29-22(23-26-18-10-4-5-13-21(18)33-23)19-11-6-14-27(19)24(30)20-12-7-15-28(20)25(31)32-16-17-8-2-1-3-9-17/h1-5,8-10,13,19-20H,6-7,11-12,14-16H2/t19-,20-/m0/s1
InChIKeyCAUXUCCWEPIZHA-PMACEKPBSA-N
MW463.56 g/mol
LogP4.27
Rot. Bonds5

About benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 10095933) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID10095933
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Namebenzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H25N3O4S/c29-22(23-26-18-10-4-5-13-21(18)33-23)19-11-6-14-27(19)24(30)20-12-7-15-28(20)25(31)32-16-17-8-2-1-3-9-17/h1-5,8-10,13,19-20H,6-7,11-12,14-16H2/t19-,20-/m0/s1
InChIKeyCAUXUCCWEPIZHA-PMACEKPBSA-N
XLogP4.27
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 10095933) is benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is CAUXUCCWEPIZHA-PMACEKPBSA-N. The full InChI is InChI=1S/C25H25N3O4S/c29-22(23-26-18-10-4-5-13-21(18)33-23)19-11-6-14-27(19)24(30)20-12-7-15-28(20)25(31)32-16-17-8-2-1-3-9-17/h1-5,8-10,13,19-20H,6-7,11-12,14-16H2/t19-,20-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10095933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).