3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide

C35H48N4O5S — CID 69358684

IUPAC3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3c(c2)CCC(C)(C)O3)cc(N2CCCCS2(O)O)c1
InChIInChI=1S/C35H48N4O5S/c1-4-37-29-20-28(21-30(22-29)39-16-8-9-17-45(39,42)43)34(41)38-31(19-25-10-6-5-7-11-25)32(40)24-36-23-26-12-13-33-27(18-26)14-15-35(2,3)44-33/h5-7,10-13,18,20-22,31-32,36-37,40,42-43H,4,8-9,14-17,19,23-24H2,1-3H3,(H,38,41)/t31-,32+/m0/s1
InChIKeyZCZRBYOEGZXWCX-AJQTZOPKSA-N
MW636.86 g/mol
LogP5.98
Rot. Bonds12

About 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide

3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide (PubChem CID 69358684) has the molecular formula C35H48N4O5S and a molecular weight of 636.86 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide
PubChem CID69358684
Molecular FormulaC35H48N4O5S
Molecular Weight636.86 g/mol
Exact Mass636.33
IUPAC Name3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3c(c2)CCC(C)(C)O3)cc(N2CCCCS2(O)O)c1
InChIInChI=1S/C35H48N4O5S/c1-4-37-29-20-28(21-30(22-29)39-16-8-9-17-45(39,42)43)34(41)38-31(19-25-10-6-5-7-11-25)32(40)24-36-23-26-12-13-33-27(18-26)14-15-35(2,3)44-33/h5-7,10-13,18,20-22,31-32,36-37,40,42-43H,4,8-9,14-17,19,23-24H2,1-3H3,(H,38,41)/t31-,32+/m0/s1
InChIKeyZCZRBYOEGZXWCX-AJQTZOPKSA-N
XLogP5.98
TPSA126.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 55.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid
CID 69359249
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69358013
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
N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
CID 69359557
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69356736
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclobutyl)amino]butan-2-yl]benzamide
CID 69356514
N-[(2S,3S)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide;hydrochloride
CID 69361734
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69356688
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69357831
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-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide
CID 69359666
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69357811

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide?
The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide (CID 69358684) is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide.
What is the SMILES notation for 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide?
The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3c(c2)CCC(C)(C)O3)cc(N2CCCCS2(O)O)c1.
What is the InChIKey of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide?
The InChIKey is ZCZRBYOEGZXWCX-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H48N4O5S/c1-4-37-29-20-28(21-30(22-29)39-16-8-9-17-45(39,42)43)34(41)38-31(19-25-10-6-5-7-11-25)32(40)24-36-23-26-12-13-33-27(18-26)14-15-35(2,3)44-33/h5-7,10-13,18,20-22,31-32,36-37,40,42-43H,4,8-9,14-17,19,23-24H2,1-3H3,(H,38,41)/t31-,32+/m0/s1.
What are the key properties of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide?
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide has a molecular weight of 636.86 g/mol, XLogP of 5.98, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide is sourced from PubChem (CID 69358684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).