N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide

C35H46BrFN4O6S — CID 90254655

IUPACN-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@H]2c3cc(Br)ccc3OC(C)(C)[C@@H]2O)c(F)c(N2CCCCS2(O)O)c1
InChIInChI=1S/C35H46BrFN4O6S/c1-21(2)39-24-18-26(31(37)28(19-24)41-14-8-9-15-48(41,45)46)34(44)40-27(16-22-10-6-5-7-11-22)29(42)20-38-32-25-17-23(36)12-13-30(25)47-35(3,4)33(32)43/h5-7,10-13,17-19,21,27,29,32-33,38-39,42-43,45-46H,8-9,14-16,20H2,1-4H3,(H,40,44)/t27-,29-,32-,33+/m0/s1
InChIKeyACCMARIFWUHEPA-UHRIDJMGSA-N
MW749.74 g/mol
LogP6.24
Rot. Bonds11

About N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide

N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide (PubChem CID 90254655) has the molecular formula C35H46BrFN4O6S and a molecular weight of 749.74 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide
PubChem CID90254655
Molecular FormulaC35H46BrFN4O6S
Molecular Weight749.74 g/mol
Exact Mass748.23
IUPAC NameN-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@H]2c3cc(Br)ccc3OC(C)(C)[C@@H]2O)c(F)c(N2CCCCS2(O)O)c1
InChIInChI=1S/C35H46BrFN4O6S/c1-21(2)39-24-18-26(31(37)28(19-24)41-14-8-9-15-48(41,45)46)34(44)40-27(16-22-10-6-5-7-11-22)29(42)20-38-32-25-17-23(36)12-13-30(25)47-35(3,4)33(32)43/h5-7,10-13,17-19,21,27,29,32-33,38-39,42-43,45-46H,8-9,14-16,20H2,1-4H3,(H,40,44)/t27-,29-,32-,33+/m0/s1
InChIKeyACCMARIFWUHEPA-UHRIDJMGSA-N
XLogP6.24
TPSA146.55 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.74
LogP ≤ 56.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide with MolForge

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Related Compounds

N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 90254767
3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69484858
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-(propan-2-ylamino)benzamide
CID 69359813
3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69377702
3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-(propan-2-ylamino)benzamide
CID 69359806
3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69357230
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69357410
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69359284
3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 11606640
[(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68699504
5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide
CID 69359703
3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide
CID 69361570

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide?
The IUPAC name of N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide (CID 90254655) is N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide.
What is the SMILES notation for N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide?
The canonical SMILES for N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide is CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@H]2c3cc(Br)ccc3OC(C)(C)[C@@H]2O)c(F)c(N2CCCCS2(O)O)c1.
What is the InChIKey of N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide?
The InChIKey is ACCMARIFWUHEPA-UHRIDJMGSA-N. The full InChI is InChI=1S/C35H46BrFN4O6S/c1-21(2)39-24-18-26(31(37)28(19-24)41-14-8-9-15-48(41,45)46)34(44)40-27(16-22-10-6-5-7-11-22)29(42)20-38-32-25-17-23(36)12-13-30(25)47-35(3,4)33(32)43/h5-7,10-13,17-19,21,27,29,32-33,38-39,42-43,45-46H,8-9,14-16,20H2,1-4H3,(H,40,44)/t27-,29-,32-,33+/m0/s1.
What are the key properties of N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide?
N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide has a molecular weight of 749.74 g/mol, XLogP of 6.24, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 90254655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).