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

C28H34N4O3S — CID 11398046

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H34N4O3S/c1-3-4-13-21(25(33)27-31-20-14-8-9-16-24(20)36-27)30-26(34)23-15-10-17-32(23)28(35)22(29-2)18-19-11-6-5-7-12-19/h5-9,11-12,14,16,21-23,29H,3-4,10,13,15,17-18H2,1-2H3,(H,30,34)/t21-,22+,23-/m0/s1
InChIKeyQCVUVTAXLVLNRP-ZRBLBEILSA-N
MW506.67 g/mol
LogP3.98
Rot. Bonds11

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

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11398046) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID11398046
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H34N4O3S/c1-3-4-13-21(25(33)27-31-20-14-8-9-16-24(20)36-27)30-26(34)23-15-10-17-32(23)28(35)22(29-2)18-19-11-6-5-7-12-19/h5-9,11-12,14,16,21-23,29H,3-4,10,13,15,17-18H2,1-2H3,(H,30,34)/t21-,22+,23-/m0/s1
InChIKeyQCVUVTAXLVLNRP-ZRBLBEILSA-N
XLogP3.98
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11398046) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-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)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QCVUVTAXLVLNRP-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-3-4-13-21(25(33)27-31-20-14-8-9-16-24(20)36-27)30-26(34)23-15-10-17-32(23)28(35)22(29-2)18-19-11-6-5-7-12-19/h5-9,11-12,14,16,21-23,29H,3-4,10,13,15,17-18H2,1-2H3,(H,30,34)/t21-,22+,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11398046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).