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

C30H38N4O4S — CID 24878893

IUPACN-[(2S,3R)-4-(benzylamino)-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)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C30H38N4O4S/c1-2-32-26-18-25(19-27(20-26)34-15-9-10-16-39(34,37)38)30(36)33-28(17-23-11-5-3-6-12-23)29(35)22-31-21-24-13-7-4-8-14-24/h3-8,11-14,18-20,28-29,31-32,35H,2,9-10,15-17,21-22H2,1H3,(H,33,36)/t28-,29+/m0/s1
InChIKeyWUYOJSGIKRCAKP-URLMMPGGSA-N
MW550.73 g/mol
LogP3.54
Rot. Bonds12

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

N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 24878893) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
PubChem CID24878893
Molecular FormulaC30H38N4O4S
Molecular Weight550.73 g/mol
Exact Mass550.26
IUPAC NameN-[(2S,3R)-4-(benzylamino)-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)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C30H38N4O4S/c1-2-32-26-18-25(19-27(20-26)34-15-9-10-16-39(34,37)38)30(36)33-28(17-23-11-5-3-6-12-23)29(35)22-31-21-24-13-7-4-8-14-24/h3-8,11-14,18-20,28-29,31-32,35H,2,9-10,15-17,21-22H2,1H3,(H,33,36)/t28-,29+/m0/s1
InChIKeyWUYOJSGIKRCAKP-URLMMPGGSA-N
XLogP3.54
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
The IUPAC name of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 24878893) is N-[(2S,3R)-4-(benzylamino)-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-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
The canonical SMILES for N-[(2S,3R)-4-(benzylamino)-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)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
The InChIKey is WUYOJSGIKRCAKP-URLMMPGGSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-2-32-26-18-25(19-27(20-26)34-15-9-10-16-39(34,37)38)30(36)33-28(17-23-11-5-3-6-12-23)29(35)22-31-21-24-13-7-4-8-14-24/h3-8,11-14,18-20,28-29,31-32,35H,2,9-10,15-17,21-22H2,1H3,(H,33,36)/t28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 550.73 g/mol, XLogP of 3.54, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 24878893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).