2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C34H40F2N4O5 — CID 68608977

IUPAC2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(C(C)=O)c1
InChIInChI=1S/C34H40F2N4O5/c1-4-9-40(10-5-2)34(45)29-16-24(32(37)43)15-28(33(38)44)31(29)27(14-22-12-25(35)17-26(36)13-22)30(42)19-39-18-21-7-6-8-23(11-21)20(3)41/h6-8,11-13,15-17,27,30,39,42H,4-5,9-10,14,18-19H2,1-3H3,(H2,37,43)(H2,38,44)/t27-,30+/m1/s1
InChIKeyLOWQQWXKPOYKFN-OFSOJUDTSA-N
MW622.71 g/mol
LogP4.10
Rot. Bonds16

About 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 68608977) has the molecular formula C34H40F2N4O5 and a molecular weight of 622.71 g/mol. Its IUPAC name is 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
PubChem CID68608977
Molecular FormulaC34H40F2N4O5
Molecular Weight622.71 g/mol
Exact Mass622.30
IUPAC Name2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(C(C)=O)c1
InChIInChI=1S/C34H40F2N4O5/c1-4-9-40(10-5-2)34(45)29-16-24(32(37)43)15-28(33(38)44)31(29)27(14-22-12-25(35)17-26(36)13-22)30(42)19-39-18-21-7-6-8-23(11-21)20(3)41/h6-8,11-13,15-17,27,30,39,42H,4-5,9-10,14,18-19H2,1-3H3,(H2,37,43)(H2,38,44)/t27-,30+/m1/s1
InChIKeyLOWQQWXKPOYKFN-OFSOJUDTSA-N
XLogP4.10
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 68608977) is 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(C(C)=O)c1.
What is the InChIKey of 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The InChIKey is LOWQQWXKPOYKFN-OFSOJUDTSA-N. The full InChI is InChI=1S/C34H40F2N4O5/c1-4-9-40(10-5-2)34(45)29-16-24(32(37)43)15-28(33(38)44)31(29)27(14-22-12-25(35)17-26(36)13-22)30(42)19-39-18-21-7-6-8-23(11-21)20(3)41/h6-8,11-13,15-17,27,30,39,42H,4-5,9-10,14,18-19H2,1-3H3,(H2,37,43)(H2,38,44)/t27-,30+/m1/s1.
What are the key properties of 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 622.71 g/mol, XLogP of 4.10, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-4-[(3-acetylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 68608977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).