benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C47H50N4O6 — CID 516015

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H50N4O6/c1-34(2)30-41(50-46(56)57-33-36-20-10-4-11-21-36)45(55)49-42(31-35-18-8-3-9-19-35)44(54)48-40(32-52)28-29-43(53)51-47(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,32,34,40-42H,28-31,33H2,1-2H3,(H,48,54)(H,49,55)(H,50,56)(H,51,53)/t40-,41-,42-/m0/s1
InChIKeyJOMYVHLVFSXJJQ-BJKOEGOMSA-N
MW766.94 g/mol
LogP6.63
Rot. Bonds19

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 516015) has the molecular formula C47H50N4O6 and a molecular weight of 766.94 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID516015
Molecular FormulaC47H50N4O6
Molecular Weight766.94 g/mol
Exact Mass766.37
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H50N4O6/c1-34(2)30-41(50-46(56)57-33-36-20-10-4-11-21-36)45(55)49-42(31-35-18-8-3-9-19-35)44(54)48-40(32-52)28-29-43(53)51-47(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,32,34,40-42H,28-31,33H2,1-2H3,(H,48,54)(H,49,55)(H,50,56)(H,51,53)/t40-,41-,42-/m0/s1
InChIKeyJOMYVHLVFSXJJQ-BJKOEGOMSA-N
XLogP6.63
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

Mdl-28170
CID 72430
(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460197
Cbz-Val-Phe-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 155489962
Cbz-Val-Cha-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 155489963
[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 455772
Cbz-(2-Nal)-Leu-Leu-H
CID 489996
Cbz-2Nal-1Nal-Leu-al
CID 44341828
[1-(1-Formyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester(Cbz-Phe-Phe-CHO)
CID 44342482
Phenylmethyl N-((1S)-1-(((1-formyl-2-phenylethyl)amino)carbonyl)-2-methylpropyl)carbamate
CID 11199915
L-Lyxonamide, 2,4,5-trideoxy-4-((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-N-(2-methyl-1-(((phenylmethyl)amino)carbonyl)propyl)-5-phenyl-2-((2-phenylethyl)amino)-, (1(S),4(S))-
CID 460200
(2R,3S,4S)-N-(2-(Butylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460201
(2R,3S,4S)-N-(2-(Cyclohexylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460202

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 516015) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JOMYVHLVFSXJJQ-BJKOEGOMSA-N. The full InChI is InChI=1S/C47H50N4O6/c1-34(2)30-41(50-46(56)57-33-36-20-10-4-11-21-36)45(55)49-42(31-35-18-8-3-9-19-35)44(54)48-40(32-52)28-29-43(53)51-47(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,32,34,40-42H,28-31,33H2,1-2H3,(H,48,54)(H,49,55)(H,50,56)(H,51,53)/t40-,41-,42-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 766.94 g/mol, XLogP of 6.63, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 516015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).