1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H41F2N3O4 — CID 21094775

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-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)CNCC(O)c2ccccc2)c1
InChIInChI=1S/C33H41F2N3O4/c1-4-11-38(12-5-2)33(42)26-14-22(3)13-25(18-26)32(41)37-29(17-23-15-27(34)19-28(35)16-23)31(40)21-36-20-30(39)24-9-7-6-8-10-24/h6-10,13-16,18-19,29-31,36,39-40H,4-5,11-12,17,20-21H2,1-3H3,(H,37,41)/t29-,30?,31+/m0/s1
InChIKeyFJNJWKRSZDQUIX-GAGJGVLVSA-N
MW581.70 g/mol
LogP4.56
Rot. Bonds15

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 21094775) has the molecular formula C33H41F2N3O4 and a molecular weight of 581.70 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID21094775
Molecular FormulaC33H41F2N3O4
Molecular Weight581.70 g/mol
Exact Mass581.31
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-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)CNCC(O)c2ccccc2)c1
InChIInChI=1S/C33H41F2N3O4/c1-4-11-38(12-5-2)33(42)26-14-22(3)13-25(18-26)32(41)37-29(17-23-15-27(34)19-28(35)16-23)31(40)21-36-20-30(39)24-9-7-6-8-10-24/h6-10,13-16,18-19,29-31,36,39-40H,4-5,11-12,17,20-21H2,1-3H3,(H,37,41)/t29-,30?,31+/m0/s1
InChIKeyFJNJWKRSZDQUIX-GAGJGVLVSA-N
XLogP4.56
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 21094775) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-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)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-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)CNCC(O)c2ccccc2)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is FJNJWKRSZDQUIX-GAGJGVLVSA-N. The full InChI is InChI=1S/C33H41F2N3O4/c1-4-11-38(12-5-2)33(42)26-14-22(3)13-25(18-26)32(41)37-29(17-23-15-27(34)19-28(35)16-23)31(40)21-36-20-30(39)24-9-7-6-8-10-24/h6-10,13-16,18-19,29-31,36,39-40H,4-5,11-12,17,20-21H2,1-3H3,(H,37,41)/t29-,30?,31+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 581.70 g/mol, XLogP of 4.56, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 21094775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).