[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C41H54F3N7O6 — CID 68686996

IUPAC[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C41H54F3N7O6/c1-7-26(2)34(51-21-20-49(39(51)57)24-31-15-11-12-27(3)45-31)36(53)46-32(22-28-13-9-8-10-14-28)33(52)25-50(23-29-16-18-30(19-17-29)41(42,43)44)48-37(54)35(40(4,5)6)47-38(55)56/h8-19,26,32-35,47,52H,7,20-25H2,1-6H3,(H,46,53)(H,48,54)(H,55,56)/t26-,32-,33-,34-,35+/m0/s1
InChIKeyRCPGTBKEBFXTPQ-ULDMDVRZSA-N
MW797.92 g/mol
LogP5.37
Rot. Bonds17

About [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68686996) has the molecular formula C41H54F3N7O6 and a molecular weight of 797.92 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68686996
Molecular FormulaC41H54F3N7O6
Molecular Weight797.92 g/mol
Exact Mass797.41
IUPAC Name[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C41H54F3N7O6/c1-7-26(2)34(51-21-20-49(39(51)57)24-31-15-11-12-27(3)45-31)36(53)46-32(22-28-13-9-8-10-14-28)33(52)25-50(23-29-16-18-30(19-17-29)41(42,43)44)48-37(54)35(40(4,5)6)47-38(55)56/h8-19,26,32-35,47,52H,7,20-25H2,1-6H3,(H,46,53)(H,48,54)(H,55,56)/t26-,32-,33-,34-,35+/m0/s1
InChIKeyRCPGTBKEBFXTPQ-ULDMDVRZSA-N
XLogP5.37
TPSA167.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.92
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68686996) is [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O.
What is the InChIKey of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is RCPGTBKEBFXTPQ-ULDMDVRZSA-N. The full InChI is InChI=1S/C41H54F3N7O6/c1-7-26(2)34(51-21-20-49(39(51)57)24-31-15-11-12-27(3)45-31)36(53)46-32(22-28-13-9-8-10-14-28)33(52)25-50(23-29-16-18-30(19-17-29)41(42,43)44)48-37(54)35(40(4,5)6)47-38(55)56/h8-19,26,32-35,47,52H,7,20-25H2,1-6H3,(H,46,53)(H,48,54)(H,55,56)/t26-,32-,33-,34-,35+/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 797.92 g/mol, XLogP of 5.37, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68686996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).