methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate

C42H58FN7O7 — CID 68687707

IUPACmethyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate
SMILESCCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(OC)c(F)c1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C42H58FN7O7/c1-9-27(2)36(50-21-20-48(41(50)55)25-31-17-13-14-28(3)44-31)38(52)45-33(23-29-15-11-10-12-16-29)34(51)26-49(24-30-18-19-35(56-7)32(43)22-30)47-39(53)37(42(4,5)6)46-40(54)57-8/h10-19,22,27,33-34,36-37,51H,9,20-21,23-26H2,1-8H3,(H,45,52)(H,46,54)(H,47,53)
InChIKeyBBNMUNNASPKODT-UHFFFAOYSA-N
MW791.97 g/mol
LogP4.58
Rot. Bonds18

About methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate

methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate (PubChem CID 68687707) has the molecular formula C42H58FN7O7 and a molecular weight of 791.97 g/mol. Its IUPAC name is methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate
PubChem CID68687707
Molecular FormulaC42H58FN7O7
Molecular Weight791.97 g/mol
Exact Mass791.44
IUPAC Namemethyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate
SMILESCCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(OC)c(F)c1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C42H58FN7O7/c1-9-27(2)36(50-21-20-48(41(50)55)25-31-17-13-14-28(3)44-31)38(52)45-33(23-29-15-11-10-12-16-29)34(51)26-49(24-30-18-19-35(56-7)32(43)22-30)47-39(53)37(42(4,5)6)46-40(54)57-8/h10-19,22,27,33-34,36-37,51H,9,20-21,23-26H2,1-8H3,(H,45,52)(H,46,54)(H,47,53)
InChIKeyBBNMUNNASPKODT-UHFFFAOYSA-N
XLogP4.58
TPSA165.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500791.97
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate?
The IUPAC name of methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate (CID 68687707) is methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate.
What is the SMILES notation for methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate?
The canonical SMILES for methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate is CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(OC)c(F)c1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O.
What is the InChIKey of methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate?
The InChIKey is BBNMUNNASPKODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58FN7O7/c1-9-27(2)36(50-21-20-48(41(50)55)25-31-17-13-14-28(3)44-31)38(52)45-33(23-29-15-11-10-12-16-29)34(51)26-49(24-30-18-19-35(56-7)32(43)22-30)47-39(53)37(42(4,5)6)46-40(54)57-8/h10-19,22,27,33-34,36-37,51H,9,20-21,23-26H2,1-8H3,(H,45,52)(H,46,54)(H,47,53).
What are the key properties of methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate?
methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate has a molecular weight of 791.97 g/mol, XLogP of 4.58, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[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]carbamate is sourced from PubChem (CID 68687707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).