[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C54H76N12O8 — CID 158788890

IUPAC[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C)cc2)c1)C(C)(C)C)[C@@H](O)C(=O)Nc1ccn[nH]1.CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C)cc2)c1)C(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/2C27H38N6O4/c2*1-6-7-8-20(24(34)25(35)31-23-13-14-29-32-23)30-26(36)37-22(27(3,4)5)16-33-15-21(28-17-33)19-11-9-18(2)10-12-19/h2*9-15,17,20,22,24,34H,6-8,16H2,1-5H3,(H,30,36)(H2,29,31,32,35)/t20-,22+,24+;20-,22+,24-/m00/s1
InChIKeyISAHPQMARGKLAW-AAKYLLGNSA-N
MW1021.28 g/mol
LogP8.56
Rot. Bonds22

About [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 158788890) has the molecular formula C54H76N12O8 and a molecular weight of 1021.28 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID158788890
Molecular FormulaC54H76N12O8
Molecular Weight1021.28 g/mol
Exact Mass1020.59
IUPAC Name[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C)cc2)c1)C(C)(C)C)[C@@H](O)C(=O)Nc1ccn[nH]1.CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C)cc2)c1)C(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/2C27H38N6O4/c2*1-6-7-8-20(24(34)25(35)31-23-13-14-29-32-23)30-26(36)37-22(27(3,4)5)16-33-15-21(28-17-33)19-11-9-18(2)10-12-19/h2*9-15,17,20,22,24,34H,6-8,16H2,1-5H3,(H,30,36)(H2,29,31,32,35)/t20-,22+,24+;20-,22+,24-/m00/s1
InChIKeyISAHPQMARGKLAW-AAKYLLGNSA-N
XLogP8.56
TPSA268.32 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.28
LogP ≤ 58.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,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 [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 158788890) is [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C)cc2)c1)C(C)(C)C)[C@@H](O)C(=O)Nc1ccn[nH]1.CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C)cc2)c1)C(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is ISAHPQMARGKLAW-AAKYLLGNSA-N. The full InChI is InChI=1S/2C27H38N6O4/c2*1-6-7-8-20(24(34)25(35)31-23-13-14-29-32-23)30-26(36)37-22(27(3,4)5)16-33-15-21(28-17-33)19-11-9-18(2)10-12-19/h2*9-15,17,20,22,24,34H,6-8,16H2,1-5H3,(H,30,36)(H2,29,31,32,35)/t20-,22+,24+;20-,22+,24-/m00/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 1021.28 g/mol, XLogP of 8.56, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 158788890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).