[(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C40H54FN7O6 — CID 68688071

IUPAC[(2S)-1-[2-[(4-fluorophenyl)methyl]-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]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(F)cc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C40H54FN7O6/c1-7-26(2)34(48-21-20-46(39(48)54)24-31-15-11-12-27(3)42-31)36(50)43-32(22-28-13-9-8-10-14-28)33(49)25-47(23-29-16-18-30(41)19-17-29)45-37(51)35(40(4,5)6)44-38(52)53/h8-19,26,32-35,44,49H,7,20-25H2,1-6H3,(H,43,50)(H,45,51)(H,52,53)/t26-,32-,33-,34-,35+/m0/s1
InChIKeyNFFSWUGONSWGGT-ULDMDVRZSA-N
MW747.91 g/mol
LogP4.49
Rot. Bonds17

About [(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68688071) has the molecular formula C40H54FN7O6 and a molecular weight of 747.91 g/mol. Its IUPAC name is [(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68688071
Molecular FormulaC40H54FN7O6
Molecular Weight747.91 g/mol
Exact Mass747.41
IUPAC Name[(2S)-1-[2-[(4-fluorophenyl)methyl]-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]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(F)cc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C40H54FN7O6/c1-7-26(2)34(48-21-20-46(39(48)54)24-31-15-11-12-27(3)42-31)36(50)43-32(22-28-13-9-8-10-14-28)33(49)25-47(23-29-16-18-30(41)19-17-29)45-37(51)35(40(4,5)6)44-38(52)53/h8-19,26,32-35,44,49H,7,20-25H2,1-6H3,(H,43,50)(H,45,51)(H,52,53)/t26-,32-,33-,34-,35+/m0/s1
InChIKeyNFFSWUGONSWGGT-ULDMDVRZSA-N
XLogP4.49
TPSA167.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.91
LogP ≤ 54.49
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-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Related Compounds

CID 148192
CID 148192
CID 11274374
CID 11274374
CID 42626174
CID 42626174
CID 71474000
CID 71474000
CID 118753152
CID 118753152
CID 467979
CID 467979
CID 467989
CID 467989
CID 467990
CID 467990
CID 467993
CID 467993
CID 11170343
CID 11170343
CID 11388764
CID 11388764
CID 42625374
CID 42625374

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68688071) is [(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-[(4-fluorophenyl)methyl]-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]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(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-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is NFFSWUGONSWGGT-ULDMDVRZSA-N. The full InChI is InChI=1S/C40H54FN7O6/c1-7-26(2)34(48-21-20-46(39(48)54)24-31-15-11-12-27(3)42-31)36(50)43-32(22-28-13-9-8-10-14-28)33(49)25-47(23-29-16-18-30(41)19-17-29)45-37(51)35(40(4,5)6)44-38(52)53/h8-19,26,32-35,44,49H,7,20-25H2,1-6H3,(H,43,50)(H,45,51)(H,52,53)/t26-,32-,33-,34-,35+/m0/s1.
What are the key properties of [(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 747.91 g/mol, XLogP of 4.49, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(4-fluorophenyl)methyl]-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68688071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).