1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H47F2N3O5S — CID 58802617

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-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)Cc3ccc(C(C)C)cc32)c1
InChIInChI=1S/C37H47F2N3O5S/c1-6-10-42(11-7-2)37(45)29-13-24(5)12-28(17-29)36(44)41-33(16-25-14-30(38)19-31(39)15-25)35(43)20-40-34-22-48(46,47)21-27-9-8-26(23(3)4)18-32(27)34/h8-9,12-15,17-19,23,33-35,40,43H,6-7,10-11,16,20-22H2,1-5H3,(H,41,44)/t33-,34?,35+/m0/s1
InChIKeyCZNOFPPOJZYBTC-ATARTQIPSA-N
MW683.86 g/mol
LogP5.62
Rot. Bonds14

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-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-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58802617) has the molecular formula C37H47F2N3O5S and a molecular weight of 683.86 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-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-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58802617
Molecular FormulaC37H47F2N3O5S
Molecular Weight683.86 g/mol
Exact Mass683.32
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-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)Cc3ccc(C(C)C)cc32)c1
InChIInChI=1S/C37H47F2N3O5S/c1-6-10-42(11-7-2)37(45)29-13-24(5)12-28(17-29)36(44)41-33(16-25-14-30(38)19-31(39)15-25)35(43)20-40-34-22-48(46,47)21-27-9-8-26(23(3)4)18-32(27)34/h8-9,12-15,17-19,23,33-35,40,43H,6-7,10-11,16,20-22H2,1-5H3,(H,41,44)/t33-,34?,35+/m0/s1
InChIKeyCZNOFPPOJZYBTC-ATARTQIPSA-N
XLogP5.62
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-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-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58802617) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-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-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-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-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-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)Cc3ccc(C(C)C)cc32)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is CZNOFPPOJZYBTC-ATARTQIPSA-N. The full InChI is InChI=1S/C37H47F2N3O5S/c1-6-10-42(11-7-2)37(45)29-13-24(5)12-28(17-29)36(44)41-33(16-25-14-30(38)19-31(39)15-25)35(43)20-40-34-22-48(46,47)21-27-9-8-26(23(3)4)18-32(27)34/h8-9,12-15,17-19,23,33-35,40,43H,6-7,10-11,16,20-22H2,1-5H3,(H,41,44)/t33-,34?,35+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-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-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 683.86 g/mol, XLogP of 5.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58802617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).