benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C64H88F2N2O14 — CID 157326980

IUPACbenzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@H](O)[C@H](OCC1CC1)[C@H](CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O)Cc1ccc(F)cc1.C[C@H](OCc1ccccc1)[C@H](OCC1CC1)[C@H](CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C39H50FNO7.C25H38FNO7/c1-28(45-24-30-11-7-5-8-12-30)36(46-25-32-15-16-32)33(23-29-17-19-34(40)20-18-29)21-22-44-27-35(41-38(43)48-39(2,3)4)37(42)47-26-31-13-9-6-10-14-31;1-16(28)22(33-14-18-5-6-18)19(13-17-7-9-20(26)10-8-17)11-12-32-15-21(23(29)30)27-24(31)34-25(2,3)4/h5-14,17-20,28,32-33,35-36H,15-16,21-27H2,1-4H3,(H,41,43);7-10,16,18-19,21-22,28H,5-6,11-15H2,1-4H3,(H,27,31)(H,29,30)/t28-,33+,35-,36-;16-,19+,21-,22-/m00/s1
InChIKeyBEVPIBGGUWTRGP-GXRISKMFSA-N
MW1147.40 g/mol
LogP10.97
Rot. Bonds33

About benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 157326980) has the molecular formula C64H88F2N2O14 and a molecular weight of 1147.40 g/mol. Its IUPAC name is benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Namebenzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID157326980
Molecular FormulaC64H88F2N2O14
Molecular Weight1147.40 g/mol
Exact Mass1146.62
IUPAC Namebenzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@H](O)[C@H](OCC1CC1)[C@H](CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O)Cc1ccc(F)cc1.C[C@H](OCc1ccccc1)[C@H](OCC1CC1)[C@H](CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C39H50FNO7.C25H38FNO7/c1-28(45-24-30-11-7-5-8-12-30)36(46-25-32-15-16-32)33(23-29-17-19-34(40)20-18-29)21-22-44-27-35(41-38(43)48-39(2,3)4)37(42)47-26-31-13-9-6-10-14-31;1-16(28)22(33-14-18-5-6-18)19(13-17-7-9-20(26)10-8-17)11-12-32-15-21(23(29)30)27-24(31)34-25(2,3)4/h5-14,17-20,28,32-33,35-36H,15-16,21-27H2,1-4H3,(H,41,43);7-10,16,18-19,21-22,28H,5-6,11-15H2,1-4H3,(H,27,31)(H,29,30)/t28-,33+,35-,36-;16-,19+,21-,22-/m00/s1
InChIKeyBEVPIBGGUWTRGP-GXRISKMFSA-N
XLogP10.97
TPSA206.64 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.40
LogP ≤ 510.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121455446
benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate
CID 145114963
benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene
CID 159081457
4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 121455456
benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123258020
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121460479
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70225196
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 157326980) is benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C[C@H](O)[C@H](OCC1CC1)[C@H](CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O)Cc1ccc(F)cc1.C[C@H](OCc1ccccc1)[C@H](OCC1CC1)[C@H](CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BEVPIBGGUWTRGP-GXRISKMFSA-N. The full InChI is InChI=1S/C39H50FNO7.C25H38FNO7/c1-28(45-24-30-11-7-5-8-12-30)36(46-25-32-15-16-32)33(23-29-17-19-34(40)20-18-29)21-22-44-27-35(41-38(43)48-39(2,3)4)37(42)47-26-31-13-9-6-10-14-31;1-16(28)22(33-14-18-5-6-18)19(13-17-7-9-20(26)10-8-17)11-12-32-15-21(23(29)30)27-24(31)34-25(2,3)4/h5-14,17-20,28,32-33,35-36H,15-16,21-27H2,1-4H3,(H,41,43);7-10,16,18-19,21-22,28H,5-6,11-15H2,1-4H3,(H,27,31)(H,29,30)/t28-,33+,35-,36-;16-,19+,21-,22-/m00/s1.
What are the key properties of benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1147.40 g/mol, XLogP of 10.97, 33 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 157326980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).