[(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C20H28F3N7O4S — CID 59752254

IUPAC[(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(c2nnc(C(F)(F)F)s2)CC1(C)C)C(O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C20H28F3N7O4S/c1-4-5-6-11(14(31)15(32)26-13-7-8-24-27-13)25-18(33)34-12-9-30(10-19(12,2)3)17-29-28-16(35-17)20(21,22)23/h7-8,11-12,14,31H,4-6,9-10H2,1-3H3,(H,25,33)(H2,24,26,27,32)/t11-,12+,14?/m0/s1
InChIKeyILXBLBQWMPXVBB-KTYPHDMWSA-N
MW519.55 g/mol
LogP2.78
Rot. Bonds9

About [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

[(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 59752254) has the molecular formula C20H28F3N7O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID59752254
Molecular FormulaC20H28F3N7O4S
Molecular Weight519.55 g/mol
Exact Mass519.19
IUPAC Name[(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(c2nnc(C(F)(F)F)s2)CC1(C)C)C(O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C20H28F3N7O4S/c1-4-5-6-11(14(31)15(32)26-13-7-8-24-27-13)25-18(33)34-12-9-30(10-19(12,2)3)17-29-28-16(35-17)20(21,22)23/h7-8,11-12,14,31H,4-6,9-10H2,1-3H3,(H,25,33)(H2,24,26,27,32)/t11-,12+,14?/m0/s1
InChIKeyILXBLBQWMPXVBB-KTYPHDMWSA-N
XLogP2.78
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 59752254) is [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1CN(c2nnc(C(F)(F)F)s2)CC1(C)C)C(O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is ILXBLBQWMPXVBB-KTYPHDMWSA-N. The full InChI is InChI=1S/C20H28F3N7O4S/c1-4-5-6-11(14(31)15(32)26-13-7-8-24-27-13)25-18(33)34-12-9-30(10-19(12,2)3)17-29-28-16(35-17)20(21,22)23/h7-8,11-12,14,31H,4-6,9-10H2,1-3H3,(H,25,33)(H2,24,26,27,32)/t11-,12+,14?/m0/s1.
What are the key properties of [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
[(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 519.55 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 59752254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).