(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

C69H64F5N5O13 — CID 58892968

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESN[C@@H](C[C@@H](O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C69H64F5N5O13/c70-59-60(71)62(73)64(63(74)61(59)72)92-67(84)55(79-69(86)91-42-47-24-14-5-15-25-47)35-51-33-49(27-29-57(51)88-39-44-18-8-2-9-19-44)48-26-28-56(87-38-43-16-6-1-7-17-43)50(32-48)34-54(66(83)76-31-30-58(81)89-40-45-20-10-3-11-21-45)78-65(82)53(75)36-52(80)37-77-68(85)90-41-46-22-12-4-13-23-46/h1-29,32-33,52-55,80H,30-31,34-42,75H2,(H,76,83)(H,77,85)(H,78,82)(H,79,86)/t52-,53+,54+,55+/m1/s1
InChIKeyQZVQLAPIJQIEEW-YJUJSBASSA-N
MW1266.28 g/mol
LogP9.93
Rot. Bonds30

About (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 58892968) has the molecular formula C69H64F5N5O13 and a molecular weight of 1266.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID58892968
Molecular FormulaC69H64F5N5O13
Molecular Weight1266.28 g/mol
Exact Mass1265.44
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESN[C@@H](C[C@@H](O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C69H64F5N5O13/c70-59-60(71)62(73)64(63(74)61(59)72)92-67(84)55(79-69(86)91-42-47-24-14-5-15-25-47)35-51-33-49(27-29-57(51)88-39-44-18-8-2-9-19-44)48-26-28-56(87-38-43-16-6-1-7-17-43)50(32-48)34-54(66(83)76-31-30-58(81)89-40-45-20-10-3-11-21-45)78-65(82)53(75)36-52(80)37-77-68(85)90-41-46-22-12-4-13-23-46/h1-29,32-33,52-55,80H,30-31,34-42,75H2,(H,76,83)(H,77,85)(H,78,82)(H,79,86)/t52-,53+,54+,55+/m1/s1
InChIKeyQZVQLAPIJQIEEW-YJUJSBASSA-N
XLogP9.93
TPSA252.17 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001266.28
LogP ≤ 59.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[(4R)-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[5-[3-[(2S)-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)-2-(phenylmethoxycarbonylamino)propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoyl]amino]-4-methylpentanoate
CID 142841449
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 90958384
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4S)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]-4-chlorophenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
CID 87302273
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
CID 59831437
tert-butyl (3R)-3-[[3-[2-fluoro-5-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)-2-(phenylmethoxycarbonylamino)propyl]-4-phenylmethoxyphenyl]phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2-imino-6-(phenylmethoxycarbonylamino)hexanoate
CID 143062364
(2S)-3-[5-[3-[(2S)-2-[[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-methylpropanoic acid
CID 58754162
(2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 142841416
benzyl (2S)-2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 87737013
(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 58868939
2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 58892902
(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate
CID 87805473
(2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 58892936

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 58892968) is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is N[C@@H](C[C@@H](O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1)C(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is QZVQLAPIJQIEEW-YJUJSBASSA-N. The full InChI is InChI=1S/C69H64F5N5O13/c70-59-60(71)62(73)64(63(74)61(59)72)92-67(84)55(79-69(86)91-42-47-24-14-5-15-25-47)35-51-33-49(27-29-57(51)88-39-44-18-8-2-9-19-44)48-26-28-56(87-38-43-16-6-1-7-17-43)50(32-48)34-54(66(83)76-31-30-58(81)89-40-45-20-10-3-11-21-45)78-65(82)53(75)36-52(80)37-77-68(85)90-41-46-22-12-4-13-23-46/h1-29,32-33,52-55,80H,30-31,34-42,75H2,(H,76,83)(H,77,85)(H,78,82)(H,79,86)/t52-,53+,54+,55+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 1266.28 g/mol, XLogP of 9.93, 30 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-[(3-oxo-3-phenylmethoxypropyl)amino]propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 58892968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).