1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H43F2N5O3S — CID 69414399

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]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)CNCc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C32H43F2N5O3S/c1-6-8-39(9-7-2)32(42)24-12-21(5)11-23(16-24)31(41)36-27(15-22-13-25(33)17-26(34)14-22)28(40)18-35-19-30-38-37-29(43-30)10-20(3)4/h11-14,16-17,20,27-28,35,40H,6-10,15,18-19H2,1-5H3,(H,36,41)/t27-,28+/m0/s1
InChIKeyRZUGRLQVVKHXMY-WUFINQPMSA-N
MW615.79 g/mol
LogP5.08
Rot. Bonds16

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69414399) has the molecular formula C32H43F2N5O3S and a molecular weight of 615.79 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID69414399
Molecular FormulaC32H43F2N5O3S
Molecular Weight615.79 g/mol
Exact Mass615.31
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]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)CNCc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C32H43F2N5O3S/c1-6-8-39(9-7-2)32(42)24-12-21(5)11-23(16-24)31(41)36-27(15-22-13-25(33)17-26(34)14-22)28(40)18-35-19-30-38-37-29(43-30)10-20(3)4/h11-14,16-17,20,27-28,35,40H,6-10,15,18-19H2,1-5H3,(H,36,41)/t27-,28+/m0/s1
InChIKeyRZUGRLQVVKHXMY-WUFINQPMSA-N
XLogP5.08
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]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-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21085225
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)-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-[(6-propan-2-ylpyrazin-2-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832793
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802768
1-N-[1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70879224
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-propan-2-ylpyrimidin-4-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68833242
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413509
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
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)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68831992

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69414399) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]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)CNCc2nnc(CC(C)C)s2)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is RZUGRLQVVKHXMY-WUFINQPMSA-N. The full InChI is InChI=1S/C32H43F2N5O3S/c1-6-8-39(9-7-2)32(42)24-12-21(5)11-23(16-24)31(41)36-27(15-22-13-25(33)17-26(34)14-22)28(40)18-35-19-30-38-37-29(43-30)10-20(3)4/h11-14,16-17,20,27-28,35,40H,6-10,15,18-19H2,1-5H3,(H,36,41)/t27-,28+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 615.79 g/mol, XLogP of 5.08, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69414399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).