[(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate

C31H33N3O5S — CID 10231292

IUPAC[(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1OC(=O)Cc1ccccc1
InChIInChI=1S/C31H33N3O5S/c1-19(2)16-25(30(37)33-23-14-15-38-31(23)39-28(35)17-20-8-4-3-5-9-20)34-29(36)21-12-13-27-24(18-21)32-22-10-6-7-11-26(22)40-27/h3-13,18-19,23,25,31-32H,14-17H2,1-2H3,(H,33,37)(H,34,36)/t23-,25-,31?/m0/s1
InChIKeyFVOSEDJTLSYCMA-VGROZXHLSA-N
MW559.69 g/mol
LogP5.06
Rot. Bonds9

About [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate

[(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate (PubChem CID 10231292) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate
PubChem CID10231292
Molecular FormulaC31H33N3O5S
Molecular Weight559.69 g/mol
Exact Mass559.21
IUPAC Name[(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1OC(=O)Cc1ccccc1
InChIInChI=1S/C31H33N3O5S/c1-19(2)16-25(30(37)33-23-14-15-38-31(23)39-28(35)17-20-8-4-3-5-9-20)34-29(36)21-12-13-27-24(18-21)32-22-10-6-7-11-26(22)40-27/h3-13,18-19,23,25,31-32H,14-17H2,1-2H3,(H,33,37)(H,34,36)/t23-,25-,31?/m0/s1
InChIKeyFVOSEDJTLSYCMA-VGROZXHLSA-N
XLogP5.06
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate with MolForge

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Related Compounds

N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 24782625
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxooxolan-3-yl]amino]pentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 10274936
N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide
CID 69117589
(2S)-N-[(2S)-1-[[(3S)-2-methoxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]pentanamide
CID 11238764
N-[(2S)-1-[[(2S)-1-[[(3S)-2-methoxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenoxazine-2-carboxamide
CID 69199050
(2S)-N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[3-(10H-phenothiazin-2-yl)propanoylamino]pentanamide
CID 11421890
benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate
CID 69117797
(2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide
CID 68704583
N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 54417217
N-[1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 67698271
N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide
CID 69196278
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
CID 54054053

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate?
The IUPAC name of [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate (CID 10231292) is [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate.
What is the SMILES notation for [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate?
The canonical SMILES for [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate is CC(C)C[C@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1OC(=O)Cc1ccccc1.
What is the InChIKey of [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate?
The InChIKey is FVOSEDJTLSYCMA-VGROZXHLSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-19(2)16-25(30(37)33-23-14-15-38-31(23)39-28(35)17-20-8-4-3-5-9-20)34-29(36)21-12-13-27-24(18-21)32-22-10-6-7-11-26(22)40-27/h3-13,18-19,23,25,31-32H,14-17H2,1-2H3,(H,33,37)(H,34,36)/t23-,25-,31?/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate?
[(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate has a molecular weight of 559.69 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate is sourced from PubChem (CID 10231292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).