1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H43F2N3O4 — CID 6918716

IUPAC1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C31H43F2N3O4/c1-6-11-36(12-7-2)31(40)24-10-8-9-23(17-24)30(39)35-27(16-22-14-25(32)18-26(33)15-22)28(37)13-21(5)29(38)34-19-20(3)4/h8-10,14-15,17-18,20-21,27-28,37H,6-7,11-13,16,19H2,1-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/m1/s1
InChIKeyXVGVQHKKBOYQOC-MHWRTBLVSA-N
MW559.70 g/mol
LogP4.73
Rot. Bonds15

About 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 6918716) has the molecular formula C31H43F2N3O4 and a molecular weight of 559.70 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID6918716
Molecular FormulaC31H43F2N3O4
Molecular Weight559.70 g/mol
Exact Mass559.32
IUPAC Name1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C31H43F2N3O4/c1-6-11-36(12-7-2)31(40)24-10-8-9-23(17-24)30(39)35-27(16-22-14-25(32)18-26(33)15-22)28(37)13-21(5)29(38)34-19-20(3)4/h8-10,14-15,17-18,20-21,27-28,37H,6-7,11-13,16,19H2,1-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/m1/s1
InChIKeyXVGVQHKKBOYQOC-MHWRTBLVSA-N
XLogP4.73
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-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,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 6918716) is 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)c1.
What is the InChIKey of 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is XVGVQHKKBOYQOC-MHWRTBLVSA-N. The full InChI is InChI=1S/C31H43F2N3O4/c1-6-11-36(12-7-2)31(40)24-10-8-9-23(17-24)30(39)35-27(16-22-14-25(32)18-26(33)15-22)28(37)13-21(5)29(38)34-19-20(3)4/h8-10,14-15,17-18,20-21,27-28,37H,6-7,11-13,16,19H2,1-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/m1/s1.
What are the key properties of 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 559.70 g/mol, XLogP of 4.73, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 6918716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).