methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate

C35H33FN2O5 — CID 5459580

IUPACmethyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C35H33FN2O5/c1-24(33(39)37-22-25-13-15-28(16-14-25)27-11-7-4-8-12-27)21-31(36)32(29-17-19-30(20-18-29)34(40)42-2)38-35(41)43-23-26-9-5-3-6-10-26/h3-21,24,32H,22-23H2,1-2H3,(H,37,39)(H,38,41)/b31-21-/t24-,32?/m1/s1
InChIKeyKZUCHHQJSJGPDM-RFFKNXKMSA-N
MW580.66 g/mol
LogP6.91
Rot. Bonds11

About methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate

methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate (PubChem CID 5459580) has the molecular formula C35H33FN2O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
PubChem CID5459580
Molecular FormulaC35H33FN2O5
Molecular Weight580.66 g/mol
Exact Mass580.24
IUPAC Namemethyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C35H33FN2O5/c1-24(33(39)37-22-25-13-15-28(16-14-25)27-11-7-4-8-12-27)21-31(36)32(29-17-19-30(20-18-29)34(40)42-2)38-35(41)43-23-26-9-5-3-6-10-26/h3-21,24,32H,22-23H2,1-2H3,(H,37,39)(H,38,41)/b31-21-/t24-,32?/m1/s1
InChIKeyKZUCHHQJSJGPDM-RFFKNXKMSA-N
XLogP6.91
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate with MolForge

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Related Compounds

benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
Methyl4-{[(adamantan-1-yl)formamido]methyl}benzoate
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Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430
4-{4-[(3-Adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid methyl ester
CID 44416849
4-[4-(3-Adamantan-1-yl-ureido)-piperidine-1-carbonyl]-benzoic acid methyl ester
CID 44416904
4-(4-{3-[2-(3-Trifluoromethyl-benzoylamino)-acetylamino]-azetidin-1-yl}-cyclohexyl)-benzoic acid methyl ester
CID 49763685
Methyl 4-[2-[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenyl]ethyl]benzoate
CID 145974644
Carbamic acid, [1-[[(3S,4S)-1-benzoyl-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]ethyl-, phenylmethyl ester
CID 490013
{(S)-1-[(S)-1-((S)-2-Benzoylamino-1-formyl-ethylcarbamoyl)-2-phenyl-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 516005
Methyl 4-[[2-[(4-phenylbenzoyl)amino]acetyl]oxymethyl]benzoate
CID 2364636
methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate
CID 5461310

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate (CID 5459580) is methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate?
The InChIKey is KZUCHHQJSJGPDM-RFFKNXKMSA-N. The full InChI is InChI=1S/C35H33FN2O5/c1-24(33(39)37-22-25-13-15-28(16-14-25)27-11-7-4-8-12-27)21-31(36)32(29-17-19-30(20-18-29)34(40)42-2)38-35(41)43-23-26-9-5-3-6-10-26/h3-21,24,32H,22-23H2,1-2H3,(H,37,39)(H,38,41)/b31-21-/t24-,32?/m1/s1.
What are the key properties of methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate?
methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate has a molecular weight of 580.66 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate is sourced from PubChem (CID 5459580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).