[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C28H41N5O6 — CID 11840909

IUPAC[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)Nc2c(C)noc2C)CC1(C)C)[C@H](O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H41N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22,24,34H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-,24+/m1/s1
InChIKeyVVZICJQTDYOKIN-TYVKFHQSSA-N
MW543.67 g/mol
LogP4.06
Rot. Bonds10

About [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 11840909) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID11840909
Molecular FormulaC28H41N5O6
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC Name[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)Nc2c(C)noc2C)CC1(C)C)[C@H](O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H41N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22,24,34H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-,24+/m1/s1
InChIKeyVVZICJQTDYOKIN-TYVKFHQSSA-N
XLogP4.06
TPSA146.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 11840909) is [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)Nc2c(C)noc2C)CC1(C)C)[C@H](O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is VVZICJQTDYOKIN-TYVKFHQSSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22,24,34H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-,24+/m1/s1.
What are the key properties of [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11840909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).