[4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate

C33H38N6O5S — CID 155776696

IUPAC[4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCC(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)N2c3ccc(N(C)C)cc3Sc3cc(N(C)C)ccc32)cc1
InChIInChI=1S/C33H38N6O5S/c1-21(40)34-19-31(41)38-16-6-7-28(38)32(42)35-23-10-8-22(9-11-23)20-44-33(43)39-26-14-12-24(36(2)3)17-29(26)45-30-18-25(37(4)5)13-15-27(30)39/h8-15,17-18,28H,6-7,16,19-20H2,1-5H3,(H,34,40)(H,35,42)/t28-/m0/s1
InChIKeyOOMAHGNSQVZVLP-NDEPHWFRSA-N
MW630.77 g/mol
LogP4.82
Rot. Bonds8

About [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate

[4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate (PubChem CID 155776696) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
PubChem CID155776696
Molecular FormulaC33H38N6O5S
Molecular Weight630.77 g/mol
Exact Mass630.26
IUPAC Name[4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCC(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)N2c3ccc(N(C)C)cc3Sc3cc(N(C)C)ccc32)cc1
InChIInChI=1S/C33H38N6O5S/c1-21(40)34-19-31(41)38-16-6-7-28(38)32(42)35-23-10-8-22(9-11-23)20-44-33(43)39-26-14-12-24(36(2)3)17-29(26)45-30-18-25(37(4)5)13-15-27(30)39/h8-15,17-18,28H,6-7,16,19-20H2,1-5H3,(H,34,40)(H,35,42)/t28-/m0/s1
InChIKeyOOMAHGNSQVZVLP-NDEPHWFRSA-N
XLogP4.82
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.77
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate with MolForge

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Related Compounds

[4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155776705
2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155349410
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
N-phenyl-1-[2-[(2-phenylacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 119032269
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763318
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
(2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 42461240

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The IUPAC name of [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate (CID 155776696) is [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.
What is the SMILES notation for [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The canonical SMILES for [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is CC(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)N2c3ccc(N(C)C)cc3Sc3cc(N(C)C)ccc32)cc1.
What is the InChIKey of [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The InChIKey is OOMAHGNSQVZVLP-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H38N6O5S/c1-21(40)34-19-31(41)38-16-6-7-28(38)32(42)35-23-10-8-22(9-11-23)20-44-33(43)39-26-14-12-24(36(2)3)17-29(26)45-30-18-25(37(4)5)13-15-27(30)39/h8-15,17-18,28H,6-7,16,19-20H2,1-5H3,(H,34,40)(H,35,42)/t28-/m0/s1.
What are the key properties of [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
[4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate has a molecular weight of 630.77 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is sourced from PubChem (CID 155776696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).