(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one

C67H92N10O6S3 — CID 157087543

IUPAC(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one
SMILESCC(C)(C)[C@H](CC(=O)[C@@H](N)C1CCCCC1)C(=O)Nc1snnc1-c1ccccc1.CC[C@@H](C)C(=O)N[C@H](C(=O)C[C@H](C(=O)Nc1snnc1-c1ccccc1)C(C)(C)C)C1CCCCC1.C[C@H](C(=O)Cc1snnc1-c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H40N4O3S.C23H32N4O2S.C16H20N2OS/c1-6-18(2)25(34)29-23(19-13-9-7-10-14-19)22(33)17-21(28(3,4)5)26(35)30-27-24(31-32-36-27)20-15-11-8-12-16-20;1-23(2,3)17(14-18(28)19(24)15-10-6-4-7-11-15)21(29)25-22-20(26-27-30-22)16-12-8-5-9-13-16;1-11(16(2,3)4)13(19)10-14-15(17-18-20-14)12-8-6-5-7-9-12/h8,11-12,15-16,18-19,21,23H,6-7,9-10,13-14,17H2,1-5H3,(H,29,34)(H,30,35);5,8-9,12-13,15,17,19H,4,6-7,10-11,14,24H2,1-3H3,(H,25,29);5-9,11H,10H2,1-4H3/t18-,21-,23+;17-,19+;11-/m111/s1
InChIKeyAEGQGZRDPQCUSV-LRXNPDDXSA-N
MW1229.74 g/mol
LogP14.55
Rot. Bonds21

About (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one

(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one (PubChem CID 157087543) has the molecular formula C67H92N10O6S3 and a molecular weight of 1229.74 g/mol. Its IUPAC name is (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one
PubChem CID157087543
Molecular FormulaC67H92N10O6S3
Molecular Weight1229.74 g/mol
Exact Mass1228.64
IUPAC Name(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one
SMILESCC(C)(C)[C@H](CC(=O)[C@@H](N)C1CCCCC1)C(=O)Nc1snnc1-c1ccccc1.CC[C@@H](C)C(=O)N[C@H](C(=O)C[C@H](C(=O)Nc1snnc1-c1ccccc1)C(C)(C)C)C1CCCCC1.C[C@H](C(=O)Cc1snnc1-c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H40N4O3S.C23H32N4O2S.C16H20N2OS/c1-6-18(2)25(34)29-23(19-13-9-7-10-14-19)22(33)17-21(28(3,4)5)26(35)30-27-24(31-32-36-27)20-15-11-8-12-16-20;1-23(2,3)17(14-18(28)19(24)15-10-6-4-7-11-15)21(29)25-22-20(26-27-30-22)16-12-8-5-9-13-16;1-11(16(2,3)4)13(19)10-14-15(17-18-20-14)12-8-6-5-7-9-12/h8,11-12,15-16,18-19,21,23H,6-7,9-10,13-14,17H2,1-5H3,(H,29,34)(H,30,35);5,8-9,12-13,15,17,19H,4,6-7,10-11,14,24H2,1-3H3,(H,25,29);5-9,11H,10H2,1-4H3/t18-,21-,23+;17-,19+;11-/m111/s1
InChIKeyAEGQGZRDPQCUSV-LRXNPDDXSA-N
XLogP14.55
TPSA241.87 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.74
LogP ≤ 514.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one?
The IUPAC name of (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one (CID 157087543) is (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one.
What is the SMILES notation for (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one?
The canonical SMILES for (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one is CC(C)(C)[C@H](CC(=O)[C@@H](N)C1CCCCC1)C(=O)Nc1snnc1-c1ccccc1.CC[C@@H](C)C(=O)N[C@H](C(=O)C[C@H](C(=O)Nc1snnc1-c1ccccc1)C(C)(C)C)C1CCCCC1.C[C@H](C(=O)Cc1snnc1-c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one?
The InChIKey is AEGQGZRDPQCUSV-LRXNPDDXSA-N. The full InChI is InChI=1S/C28H40N4O3S.C23H32N4O2S.C16H20N2OS/c1-6-18(2)25(34)29-23(19-13-9-7-10-14-19)22(33)17-21(28(3,4)5)26(35)30-27-24(31-32-36-27)20-15-11-8-12-16-20;1-23(2,3)17(14-18(28)19(24)15-10-6-4-7-11-15)21(29)25-22-20(26-27-30-22)16-12-8-5-9-13-16;1-11(16(2,3)4)13(19)10-14-15(17-18-20-14)12-8-6-5-7-9-12/h8,11-12,15-16,18-19,21,23H,6-7,9-10,13-14,17H2,1-5H3,(H,29,34)(H,30,35);5,8-9,12-13,15,17,19H,4,6-7,10-11,14,24H2,1-3H3,(H,25,29);5-9,11H,10H2,1-4H3/t18-,21-,23+;17-,19+;11-/m111/s1.
What are the key properties of (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one?
(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one has a molecular weight of 1229.74 g/mol, XLogP of 14.55, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(4-phenylthiadiazol-5-yl)pentanamide;(3S)-3,4,4-trimethyl-1-(4-phenylthiadiazol-5-yl)pentan-2-one is sourced from PubChem (CID 157087543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).