N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

C32H50N4O4S — CID 24878897

IUPACN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C32H50N4O4S/c1-6-33-27-20-26(21-28(22-27)36-17-10-11-18-41(36,39)40)31(38)35-29(19-25-14-8-7-9-15-25)30(37)23-34-32(4,5)16-12-13-24(2)3/h7-9,14-15,20-22,24,29-30,33-34,37H,6,10-13,16-19,23H2,1-5H3,(H,35,38)/t29-,30+/m0/s1
InChIKeyHTVIBPYYVYUSBD-XZWHSSHBSA-N
MW586.84 g/mol
LogP4.94
Rot. Bonds15

About N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 24878897) has the molecular formula C32H50N4O4S and a molecular weight of 586.84 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
PubChem CID24878897
Molecular FormulaC32H50N4O4S
Molecular Weight586.84 g/mol
Exact Mass586.36
IUPAC NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C32H50N4O4S/c1-6-33-27-20-26(21-28(22-27)36-17-10-11-18-41(36,39)40)31(38)35-29(19-25-14-8-7-9-15-25)30(37)23-34-32(4,5)16-12-13-24(2)3/h7-9,14-15,20-22,24,29-30,33-34,37H,6,10-13,16-19,23H2,1-5H3,(H,35,38)/t29-,30+/m0/s1
InChIKeyHTVIBPYYVYUSBD-XZWHSSHBSA-N
XLogP4.94
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.84
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide
CID 5287532
N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1--methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide
CID 9939419
N-[(1s,2r)-1-Benzyl-3-(Cyclohexylamino)-2-Hydroxypropyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 9983140
N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide
CID 10416248
Gsk-188909
CID 15981486
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878893
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878895
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878946
3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide
CID 24878948
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 24882338
3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 25190488
N-[(2S,3R)-4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 25190491

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 24878897) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.
What is the SMILES notation for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
The InChIKey is HTVIBPYYVYUSBD-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H50N4O4S/c1-6-33-27-20-26(21-28(22-27)36-17-10-11-18-41(36,39)40)31(38)35-29(19-25-14-8-7-9-15-25)30(37)23-34-32(4,5)16-12-13-24(2)3/h7-9,14-15,20-22,24,29-30,33-34,37H,6,10-13,16-19,23H2,1-5H3,(H,35,38)/t29-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 586.84 g/mol, XLogP of 4.94, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 24878897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).