1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H39F2N3O6S — CID 58802293

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2CS(=O)(=O)Oc3ccccc32)c1
InChIInChI=1S/C33H39F2N3O6S/c1-4-10-38(11-5-2)33(41)24-13-21(3)12-23(17-24)32(40)37-28(16-22-14-25(34)18-26(35)15-22)30(39)19-36-29-20-45(42,43)44-31-9-7-6-8-27(29)31/h6-9,12-15,17-18,28-30,36,39H,4-5,10-11,16,19-20H2,1-3H3,(H,37,40)/t28-,29?,30+/m0/s1
InChIKeyVPZXLGRCQRVSLK-YFISABEZSA-N
MW643.75 g/mol
LogP4.29
Rot. Bonds13

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58802293) has the molecular formula C33H39F2N3O6S and a molecular weight of 643.75 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58802293
Molecular FormulaC33H39F2N3O6S
Molecular Weight643.75 g/mol
Exact Mass643.25
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2CS(=O)(=O)Oc3ccccc32)c1
InChIInChI=1S/C33H39F2N3O6S/c1-4-10-38(11-5-2)33(41)24-13-21(3)12-23(17-24)32(40)37-28(16-22-14-25(34)18-26(35)15-22)30(39)19-36-29-20-45(42,43)44-31-9-7-6-8-27(29)31/h6-9,12-15,17-18,28-30,36,39H,4-5,10-11,16,19-20H2,1-3H3,(H,37,40)/t28-,29?,30+/m0/s1
InChIKeyVPZXLGRCQRVSLK-YFISABEZSA-N
XLogP4.29
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.75
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

CID 44430095
CID 44430095
CID 46888937
CID 46888937
CID 46888938
CID 46888938
CID 168286463
CID 168286463
CID 44455369
CID 44455369
CID 49863027
CID 49863027
CID 10144060
CID 10144060
CID 10232050
CID 10232050
CID 21086855
CID 21086855
CID 23567970
CID 23567970
CID 58759960
CID 58759960
CID 58802617
CID 58802617

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58802293) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2CS(=O)(=O)Oc3ccccc32)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is VPZXLGRCQRVSLK-YFISABEZSA-N. The full InChI is InChI=1S/C33H39F2N3O6S/c1-4-10-38(11-5-2)33(41)24-13-21(3)12-23(17-24)32(40)37-28(16-22-14-25(34)18-26(35)15-22)30(39)19-36-29-20-45(42,43)44-31-9-7-6-8-27(29)31/h6-9,12-15,17-18,28-30,36,39H,4-5,10-11,16,19-20H2,1-3H3,(H,37,40)/t28-,29?,30+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 643.75 g/mol, XLogP of 4.29, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58802293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).