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

C65H60F6N4O12 — CID 143062364

IUPACtert-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
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC(Cc1cc(-c2ccc(OCc3ccccc3)c(CC(NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C65H60F6N4O12/c1-65(2,3)87-62(79)57(72)47(25-16-30-73-63(80)84-37-41-21-12-6-13-22-41)59(76)74-49(60(77)83-36-40-19-10-5-11-20-40)33-45-31-43(26-28-48(45)66)44-27-29-51(82-35-39-17-8-4-9-18-39)46(32-44)34-50(75-64(81)85-38-42-23-14-7-15-24-42)61(78)86-58-55(70)53(68)52(67)54(69)56(58)71/h4-15,17-24,26-29,31-32,47,49-50,72H,16,25,30,33-38H2,1-3H3,(H,73,80)(H,74,76)(H,75,81)/b72-57-/t47-,49?,50?/m1/s1
InChIKeyLDZVUTHFVMPJCF-NKDFKRSWSA-N
MW1203.20 g/mol
LogP11.67
Rot. Bonds26

About 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

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 (PubChem CID 143062364) has the molecular formula C65H60F6N4O12 and a molecular weight of 1203.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143062364
Molecular FormulaC65H60F6N4O12
Molecular Weight1203.20 g/mol
Exact Mass1202.41
IUPAC Nametert-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
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC(Cc1cc(-c2ccc(OCc3ccccc3)c(CC(NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C65H60F6N4O12/c1-65(2,3)87-62(79)57(72)47(25-16-30-73-63(80)84-37-41-21-12-6-13-22-41)59(76)74-49(60(77)83-36-40-19-10-5-11-20-40)33-45-31-43(26-28-48(45)66)44-27-29-51(82-35-39-17-8-4-9-18-39)46(32-44)34-50(75-64(81)85-38-42-23-14-7-15-24-42)61(78)86-58-55(70)53(68)52(67)54(69)56(58)71/h4-15,17-24,26-29,31-32,47,49-50,72H,16,25,30,33-38H2,1-3H3,(H,73,80)(H,74,76)(H,75,81)/b72-57-/t47-,49?,50?/m1/s1
InChIKeyLDZVUTHFVMPJCF-NKDFKRSWSA-N
XLogP11.67
TPSA217.74 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.20
LogP ≤ 511.67
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
CID 59831437
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-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 143062388
(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
(2,3,4,5,6-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
(2,3,4,5,6-pentafluorophenyl) 3-[5-[4-chloro-3-[2-[[(2S)-5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]-2-phenylmethoxyphenyl]-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)propanoate
CID 143062363
(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) (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
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate
CID 58868827
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
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C(=O)OC(C)(C)C)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC(Cc1cc(-c2ccc(OCc3ccccc3)c(CC(NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1F)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LDZVUTHFVMPJCF-NKDFKRSWSA-N. The full InChI is InChI=1S/C65H60F6N4O12/c1-65(2,3)87-62(79)57(72)47(25-16-30-73-63(80)84-37-41-21-12-6-13-22-41)59(76)74-49(60(77)83-36-40-19-10-5-11-20-40)33-45-31-43(26-28-48(45)66)44-27-29-51(82-35-39-17-8-4-9-18-39)46(32-44)34-50(75-64(81)85-38-42-23-14-7-15-24-42)61(78)86-58-55(70)53(68)52(67)54(69)56(58)71/h4-15,17-24,26-29,31-32,47,49-50,72H,16,25,30,33-38H2,1-3H3,(H,73,80)(H,74,76)(H,75,81)/b72-57-/t47-,49?,50?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1203.20 g/mol, XLogP of 11.67, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143062364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).