methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate

C47H47F2N3O7 — CID 11520664

IUPACmethyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N(C(=O)[C@H](NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(C(=O)Nc1ccccc1OCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C47H47F2N3O7/c1-30(2)24-40(46(55)57-3)52(45(54)42(35-25-33-18-10-11-19-34(33)26-35)51-47(56)59-29-32-16-8-5-9-17-32)43(37-23-22-36(48)27-38(37)49)44(53)50-39-20-12-13-21-41(39)58-28-31-14-6-4-7-15-31/h4-23,27,30,35,40,42-43H,24-26,28-29H2,1-3H3,(H,50,53)(H,51,56)/t40-,42-,43?/m1/s1
InChIKeyUKJDXADUFIAQRQ-ZAKRNLDWSA-N
MW803.90 g/mol
LogP8.35
Rot. Bonds16

About methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate

methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate (PubChem CID 11520664) has the molecular formula C47H47F2N3O7 and a molecular weight of 803.90 g/mol. Its IUPAC name is methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate
PubChem CID11520664
Molecular FormulaC47H47F2N3O7
Molecular Weight803.90 g/mol
Exact Mass803.34
IUPAC Namemethyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N(C(=O)[C@H](NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(C(=O)Nc1ccccc1OCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C47H47F2N3O7/c1-30(2)24-40(46(55)57-3)52(45(54)42(35-25-33-18-10-11-19-34(33)26-35)51-47(56)59-29-32-16-8-5-9-17-32)43(37-23-22-36(48)27-38(37)49)44(53)50-39-20-12-13-21-41(39)58-28-31-14-6-4-7-15-31/h4-23,27,30,35,40,42-43H,24-26,28-29H2,1-3H3,(H,50,53)(H,51,56)/t40-,42-,43?/m1/s1
InChIKeyUKJDXADUFIAQRQ-ZAKRNLDWSA-N
XLogP8.35
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.90
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate
CID 68843310
(2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide
CID 44532863
benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate
CID 42942177
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 118880395
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate
CID 114274759
2-(2-methoxyphenoxy)-N-(2-phenylmethoxyphenyl)propanamide
CID 17093523

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate (CID 11520664) is methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)N(C(=O)[C@H](NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(C(=O)Nc1ccccc1OCc1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate?
The InChIKey is UKJDXADUFIAQRQ-ZAKRNLDWSA-N. The full InChI is InChI=1S/C47H47F2N3O7/c1-30(2)24-40(46(55)57-3)52(45(54)42(35-25-33-18-10-11-19-34(33)26-35)51-47(56)59-29-32-16-8-5-9-17-32)43(37-23-22-36(48)27-38(37)49)44(53)50-39-20-12-13-21-41(39)58-28-31-14-6-4-7-15-31/h4-23,27,30,35,40,42-43H,24-26,28-29H2,1-3H3,(H,50,53)(H,51,56)/t40-,42-,43?/m1/s1.
What are the key properties of methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate has a molecular weight of 803.90 g/mol, XLogP of 8.35, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11520664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).