benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C41H47N3O6 — CID 101008698

IUPACbenzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(=O)N(CC(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H47N3O6/c1-30(2)24-37(40(47)43-38(26-33-18-10-5-11-19-33)41(48)49-28-34-20-12-6-13-21-34)42-39(46)36(25-32-16-8-4-9-17-32)27-44(31(3)45)50-29-35-22-14-7-15-23-35/h4-23,30,36-38H,24-29H2,1-3H3,(H,42,46)(H,43,47)/t36?,37-,38-/m0/s1
InChIKeyPCYQCEIHEPFREQ-RJHNEXDJSA-N
MW677.84 g/mol
LogP5.83
Rot. Bonds18

About benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 101008698) has the molecular formula C41H47N3O6 and a molecular weight of 677.84 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID101008698
Molecular FormulaC41H47N3O6
Molecular Weight677.84 g/mol
Exact Mass677.35
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(=O)N(CC(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H47N3O6/c1-30(2)24-37(40(47)43-38(26-33-18-10-5-11-19-33)41(48)49-28-34-20-12-6-13-21-34)42-39(46)36(25-32-16-8-4-9-17-32)27-44(31(3)45)50-29-35-22-14-7-15-23-35/h4-23,30,36-38H,24-29H2,1-3H3,(H,42,46)(H,43,47)/t36?,37-,38-/m0/s1
InChIKeyPCYQCEIHEPFREQ-RJHNEXDJSA-N
XLogP5.83
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59706068
CID 67335724
CID 67335724
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
CID 59055890
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
benzyl N-[4-methyl-1-[[4-methyl-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 75184881
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 101008698) is benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CC(=O)N(CC(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is PCYQCEIHEPFREQ-RJHNEXDJSA-N. The full InChI is InChI=1S/C41H47N3O6/c1-30(2)24-37(40(47)43-38(26-33-18-10-5-11-19-33)41(48)49-28-34-20-12-6-13-21-34)42-39(46)36(25-32-16-8-4-9-17-32)27-44(31(3)45)50-29-35-22-14-7-15-23-35/h4-23,30,36-38H,24-29H2,1-3H3,(H,42,46)(H,43,47)/t36?,37-,38-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 677.84 g/mol, XLogP of 5.83, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101008698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).