1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H44F2N4O3 — CID 10239807

IUPAC1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@H](CN[C@@H](C)C(=O)NCC(C)C)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C31H44F2N4O3/c1-7-9-37(10-8-2)31(40)25-12-21(5)11-24(16-25)30(39)36-28(15-23-13-26(32)17-27(33)14-23)19-34-22(6)29(38)35-18-20(3)4/h11-14,16-17,20,22,28,34H,7-10,15,18-19H2,1-6H3,(H,35,38)(H,36,39)/t22-,28-/m0/s1
InChIKeyQAHKBNIHIACIOE-DWACAAAGSA-N
MW558.71 g/mol
LogP4.63
Rot. Bonds15

About 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10239807) has the molecular formula C31H44F2N4O3 and a molecular weight of 558.71 g/mol. Its IUPAC name is 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10239807
Molecular FormulaC31H44F2N4O3
Molecular Weight558.71 g/mol
Exact Mass558.34
IUPAC Name1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@H](CN[C@@H](C)C(=O)NCC(C)C)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C31H44F2N4O3/c1-7-9-37(10-8-2)31(40)25-12-21(5)11-24(16-25)30(39)36-28(15-23-13-26(32)17-27(33)14-23)19-34-22(6)29(38)35-18-20(3)4/h11-14,16-17,20,22,28,34H,7-10,15,18-19H2,1-6H3,(H,35,38)(H,36,39)/t22-,28-/m0/s1
InChIKeyQAHKBNIHIACIOE-DWACAAAGSA-N
XLogP4.63
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608182
3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 90756880
3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide
CID 153149474
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxybutan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609117
1-N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 58635624
1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209613
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-(4-methylpentanoyl)hydrazinyl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419348
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
CID 58715335
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608684
1-N-[(2S,3R)-4-(2-acetamidoethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610196
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10239807) is 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-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](CN[C@@H](C)C(=O)NCC(C)C)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is QAHKBNIHIACIOE-DWACAAAGSA-N. The full InChI is InChI=1S/C31H44F2N4O3/c1-7-9-37(10-8-2)31(40)25-12-21(5)11-24(16-25)30(39)36-28(15-23-13-26(32)17-27(33)14-23)19-34-22(6)29(38)35-18-20(3)4/h11-14,16-17,20,22,28,34H,7-10,15,18-19H2,1-6H3,(H,35,38)(H,36,39)/t22-,28-/m0/s1.
What are the key properties of 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 558.71 g/mol, XLogP of 4.63, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10239807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).