[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate

C58H90N10O10 — CID 158025001

IUPAC[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C)cc2)n1)C(C)(C)C)[C@H](O)CNC(=O)N1CCOCC1.CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C)cc2)n1)C(C)(C)C)[C@H](O)CNC(=O)N1CCOCC1
InChIInChI=1S/2C29H45N5O5/c2*1-6-7-8-24(25(35)19-30-27(36)33-15-17-38-18-16-33)31-28(37)39-26(29(3,4)5)20-34-14-13-23(32-34)22-11-9-21(2)10-12-22/h2*9-14,24-26,35H,6-8,15-20H2,1-5H3,(H,30,36)(H,31,37)/t2*24-,25+,26+/m00/s1
InChIKeyFGMQCJQTJLFASZ-NRWSUKFLSA-N
MW1087.42 g/mol
LogP7.92
Rot. Bonds22

About [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate (PubChem CID 158025001) has the molecular formula C58H90N10O10 and a molecular weight of 1087.42 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate
PubChem CID158025001
Molecular FormulaC58H90N10O10
Molecular Weight1087.42 g/mol
Exact Mass1086.68
IUPAC Name[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C)cc2)n1)C(C)(C)C)[C@H](O)CNC(=O)N1CCOCC1.CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C)cc2)n1)C(C)(C)C)[C@H](O)CNC(=O)N1CCOCC1
InChIInChI=1S/2C29H45N5O5/c2*1-6-7-8-24(25(35)19-30-27(36)33-15-17-38-18-16-33)31-28(37)39-26(29(3,4)5)20-34-14-13-23(32-34)22-11-9-21(2)10-12-22/h2*9-14,24-26,35H,6-8,15-20H2,1-5H3,(H,30,36)(H,31,37)/t2*24-,25+,26+/m00/s1
InChIKeyFGMQCJQTJLFASZ-NRWSUKFLSA-N
XLogP7.92
TPSA235.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.42
LogP ≤ 57.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate (CID 158025001) is [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C)cc2)n1)C(C)(C)C)[C@H](O)CNC(=O)N1CCOCC1.CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C)cc2)n1)C(C)(C)C)[C@H](O)CNC(=O)N1CCOCC1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate?
The InChIKey is FGMQCJQTJLFASZ-NRWSUKFLSA-N. The full InChI is InChI=1S/2C29H45N5O5/c2*1-6-7-8-24(25(35)19-30-27(36)33-15-17-38-18-16-33)31-28(37)39-26(29(3,4)5)20-34-14-13-23(32-34)22-11-9-21(2)10-12-22/h2*9-14,24-26,35H,6-8,15-20H2,1-5H3,(H,30,36)(H,31,37)/t2*24-,25+,26+/m00/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate has a molecular weight of 1087.42 g/mol, XLogP of 7.92, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 158025001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).