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

C30H43FN6O4S — CID 69359813

IUPAC3-(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
SMILESCCn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NC(C)C)cc(N3CCCCS3(O)O)c2F)cn1
InChIInChI=1S/C30H43FN6O4S/c1-4-36-20-23(18-33-36)17-32-19-28(38)26(14-22-10-6-5-7-11-22)35-30(39)25-15-24(34-21(2)3)16-27(29(25)31)37-12-8-9-13-42(37,40)41/h5-7,10-11,15-16,18,20-21,26,28,32,34,38,40-41H,4,8-9,12-14,17,19H2,1-3H3,(H,35,39)/t26-,28+/m0/s1
InChIKeyFTBJNPZJNYMASU-XTEPFMGCSA-N
MW602.78 g/mol
LogP4.62
Rot. Bonds13

About 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

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 (PubChem CID 69359813) has the molecular formula C30H43FN6O4S and a molecular weight of 602.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID69359813
Molecular FormulaC30H43FN6O4S
Molecular Weight602.78 g/mol
Exact Mass602.31
IUPAC Name3-(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
SMILESCCn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NC(C)C)cc(N3CCCCS3(O)O)c2F)cn1
InChIInChI=1S/C30H43FN6O4S/c1-4-36-20-23(18-33-36)17-32-19-28(38)26(14-22-10-6-5-7-11-22)35-30(39)25-15-24(34-21(2)3)16-27(29(25)31)37-12-8-9-13-42(37,40)41/h5-7,10-11,15-16,18,20-21,26,28,32,34,38,40-41H,4,8-9,12-14,17,19H2,1-3H3,(H,35,39)/t26-,28+/m0/s1
InChIKeyFTBJNPZJNYMASU-XTEPFMGCSA-N
XLogP4.62
TPSA134.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

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-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
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69358367
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
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
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)-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,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69377702
3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid
CID 69359249
methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate
CID 69424485
3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methylamino]-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 11520054
4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
CID 69358861

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NC(C)C)cc(N3CCCCS3(O)O)c2F)cn1.
What is the InChIKey of 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?
The InChIKey is FTBJNPZJNYMASU-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H43FN6O4S/c1-4-36-20-23(18-33-36)17-32-19-28(38)26(14-22-10-6-5-7-11-22)35-30(39)25-15-24(34-21(2)3)16-27(29(25)31)37-12-8-9-13-42(37,40)41/h5-7,10-11,15-16,18,20-21,26,28,32,34,38,40-41H,4,8-9,12-14,17,19H2,1-3H3,(H,35,39)/t26-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 602.78 g/mol, XLogP of 4.62, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69359813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).