5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H41F2N3O5 — CID 15940224

IUPAC5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C34H41F2N3O5/c1-5-10-39(11-6-2)34(43)27-17-25(22(3)40)16-26(18-27)33(42)38-31(15-24-12-28(35)19-29(36)13-24)32(41)21-37-20-23-8-7-9-30(14-23)44-4/h7-9,12-14,16-19,31-32,37,41H,5-6,10-11,15,20-21H2,1-4H3,(H,38,42)/t31-,32+/m0/s1
InChIKeyFRLLLZWDYQZXST-AJQTZOPKSA-N
MW609.71 g/mol
LogP4.93
Rot. Bonds16

About 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 15940224) has the molecular formula C34H41F2N3O5 and a molecular weight of 609.71 g/mol. Its IUPAC name is 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID15940224
Molecular FormulaC34H41F2N3O5
Molecular Weight609.71 g/mol
Exact Mass609.30
IUPAC Name5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C34H41F2N3O5/c1-5-10-39(11-6-2)34(43)27-17-25(22(3)40)16-26(18-27)33(42)38-31(15-24-12-28(35)19-29(36)13-24)32(41)21-37-20-23-8-7-9-30(14-23)44-4/h7-9,12-14,16-19,31-32,37,41H,5-6,10-11,15,20-21H2,1-4H3,(H,38,42)/t31-,32+/m0/s1
InChIKeyFRLLLZWDYQZXST-AJQTZOPKSA-N
XLogP4.93
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 15940224) is 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1.
What is the InChIKey of 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is FRLLLZWDYQZXST-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H41F2N3O5/c1-5-10-39(11-6-2)34(43)27-17-25(22(3)40)16-26(18-27)33(42)38-31(15-24-12-28(35)19-29(36)13-24)32(41)21-37-20-23-8-7-9-30(14-23)44-4/h7-9,12-14,16-19,31-32,37,41H,5-6,10-11,15,20-21H2,1-4H3,(H,38,42)/t31-,32+/m0/s1.
What are the key properties of 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 609.71 g/mol, XLogP of 4.93, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 15940224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).