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

C40H45N7O5S — CID 155776705

IUPAC[4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)OCc1ccc(NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C40H45N7O5S/c1-44(2)29-16-18-32-35(22-29)53-36-23-30(45(3)4)17-19-33(36)47(32)40(51)52-25-27-12-14-28(15-13-27)43-39(50)34-11-8-20-46(34)37(48)24-42-38(49)31(41)21-26-9-6-5-7-10-26/h5-7,9-10,12-19,22-23,31,34H,8,11,20-21,24-25,41H2,1-4H3,(H,42,49)(H,43,50)/t31-,34-/m0/s1
InChIKeyZSSAJCTXCUVQQQ-VBTAUBHQSA-N
MW735.91 g/mol
LogP5.37
Rot. Bonds11

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

[4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate (PubChem CID 155776705) has the molecular formula C40H45N7O5S and a molecular weight of 735.91 g/mol. Its IUPAC name is [4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
PubChem CID155776705
Molecular FormulaC40H45N7O5S
Molecular Weight735.91 g/mol
Exact Mass735.32
IUPAC Name[4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)OCc1ccc(NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C40H45N7O5S/c1-44(2)29-16-18-32-35(22-29)53-36-23-30(45(3)4)17-19-33(36)47(32)40(51)52-25-27-12-14-28(15-13-27)43-39(50)34-11-8-20-46(34)37(48)24-42-38(49)31(41)21-26-9-6-5-7-10-26/h5-7,9-10,12-19,22-23,31,34H,8,11,20-21,24-25,41H2,1-4H3,(H,42,49)(H,43,50)/t31-,34-/m0/s1
InChIKeyZSSAJCTXCUVQQQ-VBTAUBHQSA-N
XLogP5.37
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.91
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]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-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155776696
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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 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate
CID 175709032
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
benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143367124
4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 19953067

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The IUPAC name of [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) is [4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.
What is the SMILES notation for [4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The canonical SMILES for [4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)OCc1ccc(NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of [4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The InChIKey is ZSSAJCTXCUVQQQ-VBTAUBHQSA-N. The full InChI is InChI=1S/C40H45N7O5S/c1-44(2)29-16-18-32-35(22-29)53-36-23-30(45(3)4)17-19-33(36)47(32)40(51)52-25-27-12-14-28(15-13-27)43-39(50)34-11-8-20-46(34)37(48)24-42-38(49)31(41)21-26-9-6-5-7-10-26/h5-7,9-10,12-19,22-23,31,34H,8,11,20-21,24-25,41H2,1-4H3,(H,42,49)(H,43,50)/t31-,34-/m0/s1.
What are the key properties of [4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
[4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate has a molecular weight of 735.91 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is sourced from PubChem (CID 155776705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).