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

C34H48F2N4O4 — CID 159303041

IUPAC1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]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)CN[C@@H]2CCCCN(CCC)C2=O)c1
InChIInChI=1S/C34H48F2N4O4/c1-5-11-39(12-6-2)33(43)26-16-23(4)15-25(20-26)32(42)38-30(19-24-17-27(35)21-28(36)18-24)31(41)22-37-29-10-8-9-14-40(13-7-3)34(29)44/h15-18,20-21,29-31,37,41H,5-14,19,22H2,1-4H3,(H,38,42)/t29-,30+,31+/m1/s1
InChIKeyLBONBAAFSFQOEG-AYQJTBPPSA-N
MW614.78 g/mol
LogP4.62
Rot. Bonds15

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

1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 159303041) has the molecular formula C34H48F2N4O4 and a molecular weight of 614.78 g/mol. Its IUPAC name is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID159303041
Molecular FormulaC34H48F2N4O4
Molecular Weight614.78 g/mol
Exact Mass614.36
IUPAC Name1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]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)CN[C@@H]2CCCCN(CCC)C2=O)c1
InChIInChI=1S/C34H48F2N4O4/c1-5-11-39(12-6-2)33(43)26-16-23(4)15-25(20-26)32(42)38-30(19-24-17-27(35)21-28(36)18-24)31(41)22-37-29-10-8-9-14-40(13-7-3)34(29)44/h15-18,20-21,29-31,37,41H,5-14,19,22H2,1-4H3,(H,38,42)/t29-,30+,31+/m1/s1
InChIKeyLBONBAAFSFQOEG-AYQJTBPPSA-N
XLogP4.62
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421003
1-N-[(2S,3R)-4-[[(1S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142241832
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419314
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610318
1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10218441
1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21086982
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44586534
1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68607343
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
1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420474
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 159303041) is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]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)CN[C@@H]2CCCCN(CCC)C2=O)c1.
What is the InChIKey of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is LBONBAAFSFQOEG-AYQJTBPPSA-N. The full InChI is InChI=1S/C34H48F2N4O4/c1-5-11-39(12-6-2)33(43)26-16-23(4)15-25(20-26)32(42)38-30(19-24-17-27(35)21-28(36)18-24)31(41)22-37-29-10-8-9-14-40(13-7-3)34(29)44/h15-18,20-21,29-31,37,41H,5-14,19,22H2,1-4H3,(H,38,42)/t29-,30+,31+/m1/s1.
What are the key properties of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 614.78 g/mol, XLogP of 4.62, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 159303041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).