1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-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

C37H49F2N3O5S — CID 69419365

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-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-dihydroxy-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 69419365) has the molecular formula C37H49F2N3O5S and a molecular weight of 685.88 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-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 Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-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: 69419365
• Molecular Formula: C37H49F2N3O5S
• Molecular Weight: 685.88 g/mol
• Exact Mass: 685.34
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-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
• SMILES: 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
• InChI: InChI=1S/C37H49F2N3O5S/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/h8-9,12-15,17-19,23,33-35,40,43,46-47H,6-7,10-11,16,20-22H2,1-5H3,(H,41,44)/t33-,34?,35+/m0/s1
• InChIKey: ZFUXJROSQGBWOV-ATARTQIPSA-N
• XLogP: 6.96
• TPSA: 122.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.88
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-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-dihydroxy-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 69419365) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-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-dihydroxy-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-dihydroxy-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-dihydroxy-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 ZFUXJROSQGBWOV-ATARTQIPSA-N. The full InChI is InChI=1S/C37H49F2N3O5S/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/h8-9,12-15,17-19,23,33-35,40,43,46-47H,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-dihydroxy-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-dihydroxy-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 685.88 g/mol, XLogP of 6.96, 14 rotatable bonds, 5 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-dihydroxy-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 69419365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).