(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C28H34N4O4S — CID 11785755

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCOC)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H34N4O4S/c1-29-22(18-19-10-4-3-5-11-19)28(35)32-16-8-14-23(32)26(34)30-21(13-9-17-36-2)25(33)27-31-20-12-6-7-15-24(20)37-27/h3-7,10-12,15,21-23,29H,8-9,13-14,16-18H2,1-2H3,(H,30,34)/t21-,22+,23-/m0/s1
InChIKeyHZJXAXRMAPNSCH-ZRBLBEILSA-N
MW522.67 g/mol
LogP3.21
Rot. Bonds12

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11785755) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID11785755
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCOC)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H34N4O4S/c1-29-22(18-19-10-4-3-5-11-19)28(35)32-16-8-14-23(32)26(34)30-21(13-9-17-36-2)25(33)27-31-20-12-6-7-15-24(20)37-27/h3-7,10-12,15,21-23,29H,8-9,13-14,16-18H2,1-2H3,(H,30,34)/t21-,22+,23-/m0/s1
InChIKeyHZJXAXRMAPNSCH-ZRBLBEILSA-N
XLogP3.21
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11785755) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCOC)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is HZJXAXRMAPNSCH-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-29-22(18-19-10-4-3-5-11-19)28(35)32-16-8-14-23(32)26(34)30-21(13-9-17-36-2)25(33)27-31-20-12-6-7-15-24(20)37-27/h3-7,10-12,15,21-23,29H,8-9,13-14,16-18H2,1-2H3,(H,30,34)/t21-,22+,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 3.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11785755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).