(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide

C29H34N4O5S — CID 71739726

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C29H34N4O5S/c1-17(2)14-23(31-25(34)15-18-8-10-20(38-3)11-9-18)28(37)32-22(16-19-12-13-30-27(19)36)26(35)29-33-21-6-4-5-7-24(21)39-29/h4-11,17,19,22-23H,12-16H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t19-,22-,23-/m0/s1
InChIKeyRKPRAVWHLWEYOD-VJBMBRPKSA-N
MW550.68 g/mol
LogP3.27
Rot. Bonds12

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide (PubChem CID 71739726) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide
PubChem CID71739726
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C29H34N4O5S/c1-17(2)14-23(31-25(34)15-18-8-10-20(38-3)11-9-18)28(37)32-22(16-19-12-13-30-27(19)36)26(35)29-33-21-6-4-5-7-24(21)39-29/h4-11,17,19,22-23H,12-16H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t19-,22-,23-/m0/s1
InChIKeyRKPRAVWHLWEYOD-VJBMBRPKSA-N
XLogP3.27
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide (CID 71739726) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide is COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide?
The InChIKey is RKPRAVWHLWEYOD-VJBMBRPKSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-17(2)14-23(31-25(34)15-18-8-10-20(38-3)11-9-18)28(37)32-22(16-19-12-13-30-27(19)36)26(35)29-33-21-6-4-5-7-24(21)39-29/h4-11,17,19,22-23H,12-16H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t19-,22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide has a molecular weight of 550.68 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 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)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 71739726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).