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

C35H39F2N3O7 — CID 57371658

IUPACbenzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)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)N1CCOCC1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H39F2N3O7/c1-24(2)30(40(34(44)45)22-26-9-5-3-6-10-26)32(42)38-29(31(41)35(36,37)33(43)39-17-19-46-20-18-39)21-25-13-15-28(16-14-25)47-23-27-11-7-4-8-12-27/h3-16,24,29-30H,17-23H2,1-2H3,(H,38,42)(H,44,45)/t29-,30-/m0/s1
InChIKeyUOQUIBOHJMGMSP-KYJUHHDHSA-N
MW651.71 g/mol
LogP4.56
Rot. Bonds14

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

benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 57371658) has the molecular formula C35H39F2N3O7 and a molecular weight of 651.71 g/mol. Its IUPAC name is benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID57371658
Molecular FormulaC35H39F2N3O7
Molecular Weight651.71 g/mol
Exact Mass651.28
IUPAC Namebenzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)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)N1CCOCC1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H39F2N3O7/c1-24(2)30(40(34(44)45)22-26-9-5-3-6-10-26)32(42)38-29(31(41)35(36,37)33(43)39-17-19-46-20-18-39)21-25-13-15-28(16-14-25)47-23-27-11-7-4-8-12-27/h3-16,24,29-30H,17-23H2,1-2H3,(H,38,42)(H,44,45)/t29-,30-/m0/s1
InChIKeyUOQUIBOHJMGMSP-KYJUHHDHSA-N
XLogP4.56
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.71
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-2-(dimethylamino)-4-methyl-N-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 57106465
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
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
(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 57270353
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723
(2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide
CID 57234869
benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid
CID 57373142
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide
CID 131718981
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70061106

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 57371658) is benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)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-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)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)N1CCOCC1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is UOQUIBOHJMGMSP-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H39F2N3O7/c1-24(2)30(40(34(44)45)22-26-9-5-3-6-10-26)32(42)38-29(31(41)35(36,37)33(43)39-17-19-46-20-18-39)21-25-13-15-28(16-14-25)47-23-27-11-7-4-8-12-27/h3-16,24,29-30H,17-23H2,1-2H3,(H,38,42)(H,44,45)/t29-,30-/m0/s1.
What are the key properties of benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 651.71 g/mol, XLogP of 4.56, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 57371658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).