benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C45H48N6O7 — CID 23584257

IUPACbenzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCc1ccc2ccccc2c1
InChIInChI=1S/C45H48N6O7/c1-32(52)48-40(29-33-14-5-2-6-15-33)42(54)49-39(41(53)46-27-25-34-23-24-37-20-11-12-21-38(37)28-34)22-13-26-47-43(50-44(55)57-30-35-16-7-3-8-17-35)51-45(56)58-31-36-18-9-4-10-19-36/h2-12,14-21,23-24,28,39-40H,13,22,25-27,29-31H2,1H3,(H,46,53)(H,48,52)(H,49,54)(H2,47,50,51,55,56)/t39-,40+/m0/s1
InChIKeyOCSVTNHEGNBHCQ-IOLBBIBUSA-N
MW784.91 g/mol
LogP5.72
Rot. Bonds17

About benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 23584257) has the molecular formula C45H48N6O7 and a molecular weight of 784.91 g/mol. Its IUPAC name is benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID23584257
Molecular FormulaC45H48N6O7
Molecular Weight784.91 g/mol
Exact Mass784.36
IUPAC Namebenzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCc1ccc2ccccc2c1
InChIInChI=1S/C45H48N6O7/c1-32(52)48-40(29-33-14-5-2-6-15-33)42(54)49-39(41(53)46-27-25-34-23-24-37-20-11-12-21-38(37)28-34)22-13-26-47-43(50-44(55)57-30-35-16-7-3-8-17-35)51-45(56)58-31-36-18-9-4-10-19-36/h2-12,14-21,23-24,28,39-40H,13,22,25-27,29-31H2,1H3,(H,46,53)(H,48,52)(H,49,54)(H2,47,50,51,55,56)/t39-,40+/m0/s1
InChIKeyOCSVTNHEGNBHCQ-IOLBBIBUSA-N
XLogP5.72
TPSA176.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.91
LogP ≤ 55.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663
benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 59254232
benzyl N-[N'-[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11136225
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
(2R)-2-[[(2S)-3-amino-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]pentanamide
CID 10010099
(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123879259
benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate
CID 124587115
(2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
CID 144877795
(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123986804
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[1-[2-(3-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46539126

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 23584257) is benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCc1ccc2ccccc2c1.
What is the InChIKey of benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is OCSVTNHEGNBHCQ-IOLBBIBUSA-N. The full InChI is InChI=1S/C45H48N6O7/c1-32(52)48-40(29-33-14-5-2-6-15-33)42(54)49-39(41(53)46-27-25-34-23-24-37-20-11-12-21-38(37)28-34)22-13-26-47-43(50-44(55)57-30-35-16-7-3-8-17-35)51-45(56)58-31-36-18-9-4-10-19-36/h2-12,14-21,23-24,28,39-40H,13,22,25-27,29-31H2,1H3,(H,46,53)(H,48,52)(H,49,54)(H2,47,50,51,55,56)/t39-,40+/m0/s1.
What are the key properties of benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 784.91 g/mol, XLogP of 5.72, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 23584257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).