(2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid

C45H55FN4O13Si — CID 101072670

IUPAC(2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid
SMILESCOc1cc(Oc2cc(OC)cc([C@H](NC(=O)[C@H](Cc3ccc(F)c([N+](=O)[O-])c3)NC(=O)OCC[Si](C)(C)C)C(=O)O)c2)cc([C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C45H55FN4O13Si/c1-45(2,3)63-44(55)48-38(27-60-26-28-12-10-9-11-13-28)30-20-32(58-4)24-34(21-30)62-35-23-31(22-33(25-35)59-5)40(42(52)53)49-41(51)37(47-43(54)61-16-17-64(6,7)8)18-29-14-15-36(46)39(19-29)50(56)57/h9-15,19-25,37-38,40H,16-18,26-27H2,1-8H3,(H,47,54)(H,48,55)(H,49,51)(H,52,53)/t37-,38-,40-/m0/s1
InChIKeyFZUIPLMCMVFPMX-ZHTZQEILSA-N
MW907.03 g/mol
LogP8.24
Rot. Bonds21

About (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid

(2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid (PubChem CID 101072670) has the molecular formula C45H55FN4O13Si and a molecular weight of 907.03 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid
PubChem CID101072670
Molecular FormulaC45H55FN4O13Si
Molecular Weight907.03 g/mol
Exact Mass906.35
IUPAC Name(2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid
SMILESCOc1cc(Oc2cc(OC)cc([C@H](NC(=O)[C@H](Cc3ccc(F)c([N+](=O)[O-])c3)NC(=O)OCC[Si](C)(C)C)C(=O)O)c2)cc([C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C45H55FN4O13Si/c1-45(2,3)63-44(55)48-38(27-60-26-28-12-10-9-11-13-28)30-20-32(58-4)24-34(21-30)62-35-23-31(22-33(25-35)59-5)40(42(52)53)49-41(51)37(47-43(54)61-16-17-64(6,7)8)18-29-14-15-36(46)39(19-29)50(56)57/h9-15,19-25,37-38,40H,16-18,26-27H2,1-8H3,(H,47,54)(H,48,55)(H,49,51)(H,52,53)/t37-,38-,40-/m0/s1
InChIKeyFZUIPLMCMVFPMX-ZHTZQEILSA-N
XLogP8.24
TPSA223.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.03
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10674174
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10815418
methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11260938
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 10417814
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid
CID 69387677
benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid (CID 101072670) is (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid is COc1cc(Oc2cc(OC)cc([C@H](NC(=O)[C@H](Cc3ccc(F)c([N+](=O)[O-])c3)NC(=O)OCC[Si](C)(C)C)C(=O)O)c2)cc([C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid?
The InChIKey is FZUIPLMCMVFPMX-ZHTZQEILSA-N. The full InChI is InChI=1S/C45H55FN4O13Si/c1-45(2,3)63-44(55)48-38(27-60-26-28-12-10-9-11-13-28)30-20-32(58-4)24-34(21-30)62-35-23-31(22-33(25-35)59-5)40(42(52)53)49-41(51)37(47-43(54)61-16-17-64(6,7)8)18-29-14-15-36(46)39(19-29)50(56)57/h9-15,19-25,37-38,40H,16-18,26-27H2,1-8H3,(H,47,54)(H,48,55)(H,49,51)(H,52,53)/t37-,38-,40-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid?
(2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid has a molecular weight of 907.03 g/mol, XLogP of 8.24, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 101072670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).