(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

C59H62ClF5N4O12 — CID 143062363

IUPAC(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
SMILESCOC(=O)C(Cc1cc(-c2ccc(OCc3ccccc3)c(CC(NC(=O)OCC3=CCCC=C3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1Cl)N(C)C(=O)[C@H](CCCNC(=O)OCC1=CCCC=C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C59H62ClF5N4O12/c1-59(2,3)81-58(75)67-43(22-15-27-66-56(73)78-33-36-18-11-7-12-19-36)53(70)69(4)45(55(72)76-5)31-40-28-38(23-25-42(40)60)39-24-26-46(77-32-35-16-9-6-10-17-35)41(29-39)30-44(68-57(74)79-34-37-20-13-8-14-21-37)54(71)80-52-50(64)48(62)47(61)49(63)51(52)65/h6,9-11,13,16-21,23-26,28-29,43-45H,7-8,12,14-15,22,27,30-34H2,1-5H3,(H,66,73)(H,67,75)(H,68,74)/t43-,44?,45?/m0/s1
InChIKeyHWDGJKBKERGZQE-OXELCNDUSA-N
MW1149.60 g/mol
LogP11.02
Rot. Bonds23

About (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

(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 (PubChem CID 143062363) has the molecular formula C59H62ClF5N4O12 and a molecular weight of 1149.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143062363
Molecular FormulaC59H62ClF5N4O12
Molecular Weight1149.60 g/mol
Exact Mass1148.40
IUPAC Name(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
SMILESCOC(=O)C(Cc1cc(-c2ccc(OCc3ccccc3)c(CC(NC(=O)OCC3=CCCC=C3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1Cl)N(C)C(=O)[C@H](CCCNC(=O)OCC1=CCCC=C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C59H62ClF5N4O12/c1-59(2,3)81-58(75)67-43(22-15-27-66-56(73)78-33-36-18-11-7-12-19-36)53(70)69(4)45(55(72)76-5)31-40-28-38(23-25-42(40)60)39-24-26-46(77-32-35-16-9-6-10-17-35)41(29-39)30-44(68-57(74)79-34-37-20-13-8-14-21-37)54(71)80-52-50(64)48(62)47(61)49(63)51(52)65/h6,9-11,13,16-21,23-26,28-29,43-45H,7-8,12,14-15,22,27,30-34H2,1-5H3,(H,66,73)(H,67,75)(H,68,74)/t43-,44?,45?/m0/s1
InChIKeyHWDGJKBKERGZQE-OXELCNDUSA-N
XLogP11.02
TPSA197.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.60
LogP ≤ 511.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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)-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
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
(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
methyl (2S)-3-[5-[3-[(2S)-2-[[(2S)-2,5-bis(methylamino)pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]-4-fluorophenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
CID 58868918
(2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid
CID 69218957
methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 139915457
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
(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
(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
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)C(Cc1cc(-c2ccc(OCc3ccccc3)c(CC(NC(=O)OCC3=CCCC=C3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1Cl)N(C)C(=O)[C@H](CCCNC(=O)OCC1=CCCC=C1)NC(=O)OC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is HWDGJKBKERGZQE-OXELCNDUSA-N. The full InChI is InChI=1S/C59H62ClF5N4O12/c1-59(2,3)81-58(75)67-43(22-15-27-66-56(73)78-33-36-18-11-7-12-19-36)53(70)69(4)45(55(72)76-5)31-40-28-38(23-25-42(40)60)39-24-26-46(77-32-35-16-9-6-10-17-35)41(29-39)30-44(68-57(74)79-34-37-20-13-8-14-21-37)54(71)80-52-50(64)48(62)47(61)49(63)51(52)65/h6,9-11,13,16-21,23-26,28-29,43-45H,7-8,12,14-15,22,27,30-34H2,1-5H3,(H,66,73)(H,67,75)(H,68,74)/t43-,44?,45?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1149.60 g/mol, XLogP of 11.02, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143062363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).