benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C43H49F2N3O7 — CID 22865893

IUPACbenzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@H](COCc1ccccc1)C(C)C
InChIInChI=1S/C43H49F2N3O7/c1-29(2)37(28-53-25-32-14-8-5-9-15-32)47-41(51)43(44,45)39(49)36(24-31-20-22-35(23-21-31)54-26-33-16-10-6-11-17-33)46-40(50)38(30(3)4)48-42(52)55-27-34-18-12-7-13-19-34/h5-23,29-30,36-38H,24-28H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t36?,37-,38+/m1/s1
InChIKeyULXLHMVSQUDJFT-LXBGAXAESA-N
MW757.88 g/mol
LogP6.81
Rot. Bonds20

About benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 22865893) has the molecular formula C43H49F2N3O7 and a molecular weight of 757.88 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID22865893
Molecular FormulaC43H49F2N3O7
Molecular Weight757.88 g/mol
Exact Mass757.35
IUPAC Namebenzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@H](COCc1ccccc1)C(C)C
InChIInChI=1S/C43H49F2N3O7/c1-29(2)37(28-53-25-32-14-8-5-9-15-32)47-41(51)43(44,45)39(49)36(24-31-20-22-35(23-21-31)54-26-33-16-10-6-11-17-33)46-40(50)38(30(3)4)48-42(52)55-27-34-18-12-7-13-19-34/h5-23,29-30,36-38H,24-28H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t36?,37-,38+/m1/s1
InChIKeyULXLHMVSQUDJFT-LXBGAXAESA-N
XLogP6.81
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.88
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3002246
pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57285361
benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54068915
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
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]carbamate
CID 102317828
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 22865893) is benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@H](COCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ULXLHMVSQUDJFT-LXBGAXAESA-N. The full InChI is InChI=1S/C43H49F2N3O7/c1-29(2)37(28-53-25-32-14-8-5-9-15-32)47-41(51)43(44,45)39(49)36(24-31-20-22-35(23-21-31)54-26-33-16-10-6-11-17-33)46-40(50)38(30(3)4)48-42(52)55-27-34-18-12-7-13-19-34/h5-23,29-30,36-38H,24-28H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t36?,37-,38+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 757.88 g/mol, XLogP of 6.81, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22865893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).