(2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C46H42N2O3S — CID 99653857

IUPAC(2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H42N2O3S/c49-43(48-33-19-32-42(48)44(50)51)41(47-45(35-20-7-1-8-21-35,36-22-9-2-10-23-36)37-24-11-3-12-25-37)34-52-46(38-26-13-4-14-27-38,39-28-15-5-16-29-39)40-30-17-6-18-31-40/h1-18,20-31,41-42,47H,19,32-34H2,(H,50,51)/t41-,42-/m1/s1
InChIKeyBLDQRSJYJVHQPA-NCRNUEESSA-N
MW702.92 g/mol
LogP8.74
Rot. Bonds13

About (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 99653857) has the molecular formula C46H42N2O3S and a molecular weight of 702.92 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID99653857
Molecular FormulaC46H42N2O3S
Molecular Weight702.92 g/mol
Exact Mass702.29
IUPAC Name(2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H42N2O3S/c49-43(48-33-19-32-42(48)44(50)51)41(47-45(35-20-7-1-8-21-35,36-22-9-2-10-23-36)37-24-11-3-12-25-37)34-52-46(38-26-13-4-14-27-38,39-28-15-5-16-29-39)40-30-17-6-18-31-40/h1-18,20-31,41-42,47H,19,32-34H2,(H,50,51)/t41-,42-/m1/s1
InChIKeyBLDQRSJYJVHQPA-NCRNUEESSA-N
XLogP8.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.92
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate
CID 118671616
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 175736766
methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
CID 66553993
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
1-(2-anilinopropanoyl)pyrrolidine-2-carboxylic acid
CID 18623712
(2S)-1-[(2S)-2-[(2-benzylsulfanyl-1-carboxyethyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67852362
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18742974
1-(4-methyl-4-phenylpentanoyl)piperidine-2-carboxylic acid
CID 120514917

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 99653857) is (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BLDQRSJYJVHQPA-NCRNUEESSA-N. The full InChI is InChI=1S/C46H42N2O3S/c49-43(48-33-19-32-42(48)44(50)51)41(47-45(35-20-7-1-8-21-35,36-22-9-2-10-23-36)37-24-11-3-12-25-37)34-52-46(38-26-13-4-14-27-38,39-28-15-5-16-29-39)40-30-17-6-18-31-40/h1-18,20-31,41-42,47H,19,32-34H2,(H,50,51)/t41-,42-/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 702.92 g/mol, XLogP of 8.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(tritylamino)-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 99653857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).