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

C34H47F2N3O3 — CID 142241832

IUPAC1-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H]2CCC3CCCC[C@H]32)c1
InChIInChI=1S/C34H47F2N3O3/c1-4-12-39(13-5-2)34(42)26-15-22(3)14-25(19-26)33(41)38-31(18-23-16-27(35)20-28(36)17-23)32(40)21-37-30-11-10-24-8-6-7-9-29(24)30/h14-17,19-20,24,29-32,37,40H,4-13,18,21H2,1-3H3,(H,38,41)/t24?,29-,30+,31+,32-/m1/s1
InChIKeyWAMMIGYQCFSOJV-KGTFMCAQSA-N
MW583.76 g/mol
LogP5.80
Rot. Bonds13

About 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

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 (PubChem CID 142241832) has the molecular formula C34H47F2N3O3 and a molecular weight of 583.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID142241832
Molecular FormulaC34H47F2N3O3
Molecular Weight583.76 g/mol
Exact Mass583.36
IUPAC Name1-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H]2CCC3CCCC[C@H]32)c1
InChIInChI=1S/C34H47F2N3O3/c1-4-12-39(13-5-2)34(42)26-15-22(3)14-25(19-26)33(41)38-31(18-23-16-27(35)20-28(36)17-23)32(40)21-37-30-11-10-24-8-6-7-9-29(24)30/h14-17,19-20,24,29-32,37,40H,4-13,18,21H2,1-3H3,(H,38,41)/t24?,29-,30+,31+,32-/m1/s1
InChIKeyWAMMIGYQCFSOJV-KGTFMCAQSA-N
XLogP5.80
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 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)-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)-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,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
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,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-hydroxybutan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609117
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,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,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,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-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H]2CCC3CCCC[C@H]32)c1.
What is the InChIKey of 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?
The InChIKey is WAMMIGYQCFSOJV-KGTFMCAQSA-N. The full InChI is InChI=1S/C34H47F2N3O3/c1-4-12-39(13-5-2)34(42)26-15-22(3)14-25(19-26)33(41)38-31(18-23-16-27(35)20-28(36)17-23)32(40)21-37-30-11-10-24-8-6-7-9-29(24)30/h14-17,19-20,24,29-32,37,40H,4-13,18,21H2,1-3H3,(H,38,41)/t24?,29-,30+,31+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 583.76 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142241832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).