benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C46H47F2N3O7 — CID 57373148

IUPACbenzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@@H](COCc1ccccc1)c1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C46H47F2N3O7/c1-32(2)41(51(45(55)56)28-34-15-7-3-8-16-34)43(53)49-39(27-33-23-25-38(26-24-33)58-30-36-19-11-5-12-20-36)42(52)46(47,48)44(54)50-40(37-21-13-6-14-22-37)31-57-29-35-17-9-4-10-18-35/h3-26,32,39-41H,27-31H2,1-2H3,(H,49,53)(H,50,54)(H,55,56)/t39-,40-,41-/m0/s1
InChIKeySCXOBNYBDFLXND-YKXUKSTASA-N
MW791.89 g/mol
LogP7.78
Rot. Bonds20

About benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 57373148) has the molecular formula C46H47F2N3O7 and a molecular weight of 791.89 g/mol. Its IUPAC name is benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID57373148
Molecular FormulaC46H47F2N3O7
Molecular Weight791.89 g/mol
Exact Mass791.34
IUPAC Namebenzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@@H](COCc1ccccc1)c1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C46H47F2N3O7/c1-32(2)41(51(45(55)56)28-34-15-7-3-8-16-34)43(53)49-39(27-33-23-25-38(26-24-33)58-30-36-19-11-5-12-20-36)42(52)46(47,48)44(54)50-40(37-21-13-6-14-22-37)31-57-29-35-17-9-4-10-18-35/h3-26,32,39-41H,27-31H2,1-2H3,(H,49,53)(H,50,54)(H,55,56)/t39-,40-,41-/m0/s1
InChIKeySCXOBNYBDFLXND-YKXUKSTASA-N
XLogP7.78
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.89
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 57373148) is benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@@H](COCc1ccccc1)c1ccccc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is SCXOBNYBDFLXND-YKXUKSTASA-N. The full InChI is InChI=1S/C46H47F2N3O7/c1-32(2)41(51(45(55)56)28-34-15-7-3-8-16-34)43(53)49-39(27-33-23-25-38(26-24-33)58-30-36-19-11-5-12-20-36)42(52)46(47,48)44(54)50-40(37-21-13-6-14-22-37)31-57-29-35-17-9-4-10-18-35/h3-26,32,39-41H,27-31H2,1-2H3,(H,49,53)(H,50,54)(H,55,56)/t39-,40-,41-/m0/s1.
What are the key properties of benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 791.89 g/mol, XLogP of 7.78, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 57373148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).