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

C31H45N3O4S — CID 44528557

IUPAC3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide
SMILESCCCC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C31H45N3O4S/c1-3-11-23(2)32-22-30(35)29(18-24-12-5-4-6-13-24)33-31(36)27-19-26(25-14-7-8-15-25)20-28(21-27)34-16-9-10-17-39(34,37)38/h4-6,12-13,19-21,23,25,29-30,32,35H,3,7-11,14-18,22H2,1-2H3,(H,33,36)/t23?,29-,30+/m0/s1
InChIKeyFNZLAVXMVCBOLR-XSJQRQGXSA-N
MW555.79 g/mol
LogP4.75
Rot. Bonds12

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

3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide (PubChem CID 44528557) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide
PubChem CID44528557
Molecular FormulaC31H45N3O4S
Molecular Weight555.79 g/mol
Exact Mass555.31
IUPAC Name3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide
SMILESCCCC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C31H45N3O4S/c1-3-11-23(2)32-22-30(35)29(18-24-12-5-4-6-13-24)33-31(36)27-19-26(25-14-7-8-15-25)20-28(21-27)34-16-9-10-17-39(34,37)38/h4-6,12-13,19-21,23,25,29-30,32,35H,3,7-11,14-18,22H2,1-2H3,(H,33,36)/t23?,29-,30+/m0/s1
InChIKeyFNZLAVXMVCBOLR-XSJQRQGXSA-N
XLogP4.75
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.79
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-((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-[(2,6-dimethylheptan-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878897
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878946
3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide
CID 24878948
3-(1,1-dioxo-1$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
Hydroxyethylamine derivative, 10
CID 44143260
Hydroxyethylamine derivative, 25
CID 44143271

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide (CID 44528557) is 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide is CCCC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide?
The InChIKey is FNZLAVXMVCBOLR-XSJQRQGXSA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-3-11-23(2)32-22-30(35)29(18-24-12-5-4-6-13-24)33-31(36)27-19-26(25-14-7-8-15-25)20-28(21-27)34-16-9-10-17-39(34,37)38/h4-6,12-13,19-21,23,25,29-30,32,35H,3,7-11,14-18,22H2,1-2H3,(H,33,36)/t23?,29-,30+/m0/s1.
What are the key properties of 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide?
3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide has a molecular weight of 555.79 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 44528557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).