(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide

C28H32N4O5S — CID 71739855

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H32N4O5S/c1-17(2)14-22(30-24(33)16-37-19-8-4-3-5-9-19)27(36)31-21(15-18-12-13-29-26(18)35)25(34)28-32-20-10-6-7-11-23(20)38-28/h3-11,17-18,21-22H,12-16H2,1-2H3,(H,29,35)(H,30,33)(H,31,36)/t18-,21-,22-/m0/s1
InChIKeyGIQUHGHOCMQIGO-NYVOZVTQSA-N
MW536.65 g/mol
LogP3.10
Rot. Bonds12

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide (PubChem CID 71739855) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 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]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
PubChem CID71739855
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H32N4O5S/c1-17(2)14-22(30-24(33)16-37-19-8-4-3-5-9-19)27(36)31-21(15-18-12-13-29-26(18)35)25(34)28-32-20-10-6-7-11-23(20)38-28/h3-11,17-18,21-22H,12-16H2,1-2H3,(H,29,35)(H,30,33)(H,31,36)/t18-,21-,22-/m0/s1
InChIKeyGIQUHGHOCMQIGO-NYVOZVTQSA-N
XLogP3.10
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide 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-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide (CID 71739855) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide.
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]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide is CC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.
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]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide?
The InChIKey is GIQUHGHOCMQIGO-NYVOZVTQSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-17(2)14-22(30-24(33)16-37-19-8-4-3-5-9-19)27(36)31-21(15-18-12-13-29-26(18)35)25(34)28-32-20-10-6-7-11-23(20)38-28/h3-11,17-18,21-22H,12-16H2,1-2H3,(H,29,35)(H,30,33)(H,31,36)/t18-,21-,22-/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]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide has a molecular weight of 536.65 g/mol, XLogP of 3.10, 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]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide is sourced from PubChem (CID 71739855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).