N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide

C28H37N3O5S — CID 69196278

IUPACN-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide
SMILESCOC1OCC[C@@H]1NC(=O)C(CCCNC(=O)COc1ccc2c(c1)Nc1ccccc1S2)CC(C)C
InChIInChI=1S/C28H37N3O5S/c1-18(2)15-19(27(33)31-22-12-14-35-28(22)34-3)7-6-13-29-26(32)17-36-20-10-11-25-23(16-20)30-21-8-4-5-9-24(21)37-25/h4-5,8-11,16,18-19,22,28,30H,6-7,12-15,17H2,1-3H3,(H,29,32)(H,31,33)/t19?,22-,28?/m0/s1
InChIKeyGURVKDPMYKZJIM-JKLGZZSBSA-N
MW527.69 g/mol
LogP4.71
Rot. Bonds12

About N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide

N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide (PubChem CID 69196278) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide.

Molecular Properties

Compound NameN-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide
PubChem CID69196278
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC NameN-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide
SMILESCOC1OCC[C@@H]1NC(=O)C(CCCNC(=O)COc1ccc2c(c1)Nc1ccccc1S2)CC(C)C
InChIInChI=1S/C28H37N3O5S/c1-18(2)15-19(27(33)31-22-12-14-35-28(22)34-3)7-6-13-29-26(32)17-36-20-10-11-25-23(16-20)30-21-8-4-5-9-24(21)37-25/h4-5,8-11,16,18-19,22,28,30H,6-7,12-15,17H2,1-3H3,(H,29,32)(H,31,33)/t19?,22-,28?/m0/s1
InChIKeyGURVKDPMYKZJIM-JKLGZZSBSA-N
XLogP4.71
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.71
H-Bond Donors ≤ 53
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 N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide?
The IUPAC name of N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide (CID 69196278) is N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide.
What is the SMILES notation for N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide?
The canonical SMILES for N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide is COC1OCC[C@@H]1NC(=O)C(CCCNC(=O)COc1ccc2c(c1)Nc1ccccc1S2)CC(C)C.
What is the InChIKey of N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide?
The InChIKey is GURVKDPMYKZJIM-JKLGZZSBSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-18(2)15-19(27(33)31-22-12-14-35-28(22)34-3)7-6-13-29-26(32)17-36-20-10-11-25-23(16-20)30-21-8-4-5-9-24(21)37-25/h4-5,8-11,16,18-19,22,28,30H,6-7,12-15,17H2,1-3H3,(H,29,32)(H,31,33)/t19?,22-,28?/m0/s1.
What are the key properties of N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide?
N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide has a molecular weight of 527.69 g/mol, XLogP of 4.71, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide is sourced from PubChem (CID 69196278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).