tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C52H62FN3O8 — CID 177420261

IUPACtert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOCN(C(=O)[C@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)[C@@](F)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C52H62FN3O8/c1-37(2)47(55(33-40-21-25-43(61-7)26-22-40)34-41-23-27-44(62-8)28-24-41)48(57)56(36-60-6)52(53,32-39-15-11-9-12-16-39)50(59)54-46(49(58)64-51(3,4)5)31-38-19-29-45(30-20-38)63-35-42-17-13-10-14-18-42/h9-30,37,46-47H,31-36H2,1-8H3,(H,54,59)/t46-,47-,52-/m0/s1
InChIKeyQDSBPSYQUPNTMQ-FZKQXTKSSA-N
MW876.08 g/mol
LogP8.72
Rot. Bonds22

About tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 177420261) has the molecular formula C52H62FN3O8 and a molecular weight of 876.08 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID177420261
Molecular FormulaC52H62FN3O8
Molecular Weight876.08 g/mol
Exact Mass875.45
IUPAC Nametert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOCN(C(=O)[C@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)[C@@](F)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C52H62FN3O8/c1-37(2)47(55(33-40-21-25-43(61-7)26-22-40)34-41-23-27-44(62-8)28-24-41)48(57)56(36-60-6)52(53,32-39-15-11-9-12-16-39)50(59)54-46(49(58)64-51(3,4)5)31-38-19-29-45(30-20-38)63-35-42-17-13-10-14-18-42/h9-30,37,46-47H,31-36H2,1-8H3,(H,54,59)/t46-,47-,52-/m0/s1
InChIKeyQDSBPSYQUPNTMQ-FZKQXTKSSA-N
XLogP8.72
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.08
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl 2-[[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058845
[(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 133109032
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70061106
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 177420261) is tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COCN(C(=O)[C@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)[C@@](F)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is QDSBPSYQUPNTMQ-FZKQXTKSSA-N. The full InChI is InChI=1S/C52H62FN3O8/c1-37(2)47(55(33-40-21-25-43(61-7)26-22-40)34-41-23-27-44(62-8)28-24-41)48(57)56(36-60-6)52(53,32-39-15-11-9-12-16-39)50(59)54-46(49(58)64-51(3,4)5)31-38-19-29-45(30-20-38)63-35-42-17-13-10-14-18-42/h9-30,37,46-47H,31-36H2,1-8H3,(H,54,59)/t46-,47-,52-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 876.08 g/mol, XLogP of 8.72, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R)-2-[[(2S)-2-[bis[(4-methoxyphenyl)methyl]amino]-3-methylbutanoyl]-(methoxymethyl)amino]-2-fluoro-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 177420261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).