(2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid

C46H43N3O4S — CID 175945312

IUPAC(2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C46H43N3O4S/c47-40(33-54-46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)43(51)48-41(44(52)53)31-32-42(50)49-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,40-41H,31-33,47H2,(H,48,51)(H,49,50)(H,52,53)/t40-,41-/m0/s1
InChIKeyROGIUBIDDPQGTE-YATWDLPUSA-N
MW733.93 g/mol
LogP7.50
Rot. Bonds16

About (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid

(2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid (PubChem CID 175945312) has the molecular formula C46H43N3O4S and a molecular weight of 733.93 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
PubChem CID175945312
Molecular FormulaC46H43N3O4S
Molecular Weight733.93 g/mol
Exact Mass733.30
IUPAC Name(2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C46H43N3O4S/c47-40(33-54-46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)43(51)48-41(44(52)53)31-32-42(50)49-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,40-41H,31-33,47H2,(H,48,51)(H,49,50)(H,52,53)/t40-,41-/m0/s1
InChIKeyROGIUBIDDPQGTE-YATWDLPUSA-N
XLogP7.50
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.93
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 175863110
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
(2R)-2-amino-5-oxo-5-(tritylamino)pentanoic acid
CID 7408406
fermium;5-oxo-2-(oxomethylamino)-5-(tritylamino)pentanoic acid
CID 166481771
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551
(2S)-2-(methanesulfonamido)-5-oxo-5-(tritylamino)pentanoic acid
CID 153277346
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-tritylsulfanylpropanoic acid
CID 67647515
(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66557882
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
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetic acid
CID 21117270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid (CID 175945312) is (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid is N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?
The InChIKey is ROGIUBIDDPQGTE-YATWDLPUSA-N. The full InChI is InChI=1S/C46H43N3O4S/c47-40(33-54-46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)43(51)48-41(44(52)53)31-32-42(50)49-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,40-41H,31-33,47H2,(H,48,51)(H,49,50)(H,52,53)/t40-,41-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?
(2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid has a molecular weight of 733.93 g/mol, XLogP of 7.50, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid is sourced from PubChem (CID 175945312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).