benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C52H65N6O6P — CID 88656330

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)CC(CP(=O)(Cc1ccccc1)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C=O)Cc1ccccc1
InChIInChI=1S/C52H65N6O6P/c1-39(2)28-46(58(38-59)33-42-22-12-5-13-23-42)36-65(63,35-44-26-16-7-17-27-44)49(30-41-20-10-4-11-21-41)57-51(61)48(31-45-32-53-37-54-45)55-50(60)47(29-40-18-8-3-9-19-40)56-52(62)64-34-43-24-14-6-15-25-43/h3,5-9,12-19,22-27,32,37-39,41,46-49H,4,10-11,20-21,28-31,33-36H2,1-2H3,(H,53,54)(H,55,60)(H,56,62)(H,57,61)/t46?,47-,48-,49?,65?/m0/s1
InChIKeyTWGNYLSPSRQRIY-PZZMYTKLSA-N
MW901.10 g/mol
LogP9.02
Rot. Bonds24

About benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 88656330) has the molecular formula C52H65N6O6P and a molecular weight of 901.10 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID88656330
Molecular FormulaC52H65N6O6P
Molecular Weight901.10 g/mol
Exact Mass900.47
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)CC(CP(=O)(Cc1ccccc1)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C=O)Cc1ccccc1
InChIInChI=1S/C52H65N6O6P/c1-39(2)28-46(58(38-59)33-42-22-12-5-13-23-42)36-65(63,35-44-26-16-7-17-27-44)49(30-41-20-10-4-11-21-41)57-51(61)48(31-45-32-53-37-54-45)55-50(60)47(29-40-18-8-3-9-19-40)56-52(62)64-34-43-24-14-6-15-25-43/h3,5-9,12-19,22-27,32,37-39,41,46-49H,4,10-11,20-21,28-31,33-36H2,1-2H3,(H,53,54)(H,55,60)(H,56,62)(H,57,61)/t46?,47-,48-,49?,65?/m0/s1
InChIKeyTWGNYLSPSRQRIY-PZZMYTKLSA-N
XLogP9.02
TPSA162.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.10
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid
CID 70427047
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
2-[[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]ethyl]-hydroxyphosphoryl]acetic acid
CID 70045240
benzyl N-[(2S)-1-[[(2S,4S)-4-[(1S)-2-amino-1,2-dihydroxyethyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70520621
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 13420955
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708312
benzyl N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54208695
benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 70050624
benzyl N-[1-[[(2S)-1-(2-cyclohexylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 173405524

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 88656330) is benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)CC(CP(=O)(Cc1ccccc1)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C=O)Cc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is TWGNYLSPSRQRIY-PZZMYTKLSA-N. The full InChI is InChI=1S/C52H65N6O6P/c1-39(2)28-46(58(38-59)33-42-22-12-5-13-23-42)36-65(63,35-44-26-16-7-17-27-44)49(30-41-20-10-4-11-21-41)57-51(61)48(31-45-32-53-37-54-45)55-50(60)47(29-40-18-8-3-9-19-40)56-52(62)64-34-43-24-14-6-15-25-43/h3,5-9,12-19,22-27,32,37-39,41,46-49H,4,10-11,20-21,28-31,33-36H2,1-2H3,(H,53,54)(H,55,60)(H,56,62)(H,57,61)/t46?,47-,48-,49?,65?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 901.10 g/mol, XLogP of 9.02, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[1-[benzyl-[2-[benzyl(formyl)amino]-4-methylpentyl]phosphoryl]-2-cyclohexylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 88656330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).