benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate

C53H48N4O5 — CID 11388759

IUPACbenzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
SMILESN[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C53H48N4O5/c54-46(36-48(58)56-52(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)50(60)55-47(51(61)62-38-39-22-8-1-9-23-39)37-49(59)57-53(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,46-47H,36-38,54H2,(H,55,60)(H,56,58)(H,57,59)/t46-,47+/m0/s1
InChIKeyGOPPDUJUGLZRJG-KBRGEABDSA-N
MW820.99 g/mol
LogP7.54
Rot. Bonds17

About benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate

benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate (PubChem CID 11388759) has the molecular formula C53H48N4O5 and a molecular weight of 820.99 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
PubChem CID11388759
Molecular FormulaC53H48N4O5
Molecular Weight820.99 g/mol
Exact Mass820.36
IUPAC Namebenzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
SMILESN[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C53H48N4O5/c54-46(36-48(58)56-52(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)50(60)55-47(51(61)62-38-39-22-8-1-9-23-39)37-49(59)57-53(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,46-47H,36-38,54H2,(H,55,60)(H,56,58)(H,57,59)/t46-,47+/m0/s1
InChIKeyGOPPDUJUGLZRJG-KBRGEABDSA-N
XLogP7.54
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 11488105
tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate
CID 154618545
benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate
CID 11157796
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
CID 15922425
(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
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 175899058
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
CID 138114608
benzyl (2R)-3-iodo-2-(tritylamino)propanoate
CID 10530642
benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 158370703
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 164909744

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate?
The IUPAC name of benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate (CID 11388759) is benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate is N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate?
The InChIKey is GOPPDUJUGLZRJG-KBRGEABDSA-N. The full InChI is InChI=1S/C53H48N4O5/c54-46(36-48(58)56-52(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)50(60)55-47(51(61)62-38-39-22-8-1-9-23-39)37-49(59)57-53(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,46-47H,36-38,54H2,(H,55,60)(H,56,58)(H,57,59)/t46-,47+/m0/s1.
What are the key properties of benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate?
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate has a molecular weight of 820.99 g/mol, XLogP of 7.54, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 11388759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).