(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

C54H51Cl2F5N4O11 — CID 87302273

IUPAC(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
SMILESCOC(=O)[C@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1Cl)N(C)C(=O)[C@@H](N)C[C@H](O)CNC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C54H50ClF5N4O11.ClH/c1-64(50(66)40(61)26-38(65)27-62-53(69)73-29-32-14-8-4-9-15-32)42(52(68)71-2)25-36-22-34(18-20-39(36)55)35-19-21-43(72-28-31-12-6-3-7-13-31)37(23-35)24-41(63-54(70)74-30-33-16-10-5-11-17-33)51(67)75-49-47(59)45(57)44(56)46(58)48(49)60;/h3-23,38,40-42,65H,24-30,61H2,1-2H3,(H,62,69)(H,63,70);1H/t38-,40-,41-,42-;/m0./s1
InChIKeyAFZITIBCFZXTEB-KHWRJSGCSA-N
MW1097.91 g/mol
LogP8.69
Rot. Bonds22

About (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

(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 (PubChem CID 87302273) has the molecular formula C54H51Cl2F5N4O11 and a molecular weight of 1097.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87302273
Molecular FormulaC54H51Cl2F5N4O11
Molecular Weight1097.91 g/mol
Exact Mass1096.29
IUPAC Name(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
SMILESCOC(=O)[C@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1Cl)N(C)C(=O)[C@@H](N)C[C@H](O)CNC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C54H50ClF5N4O11.ClH/c1-64(50(66)40(61)26-38(65)27-62-53(69)73-29-32-14-8-4-9-15-32)42(52(68)71-2)25-36-22-34(18-20-39(36)55)35-19-21-43(72-28-31-12-6-3-7-13-31)37(23-35)24-41(63-54(70)74-30-33-16-10-5-11-17-33)51(67)75-49-47(59)45(57)44(56)46(58)48(49)60;/h3-23,38,40-42,65H,24-30,61H2,1-2H3,(H,62,69)(H,63,70);1H/t38-,40-,41-,42-;/m0./s1
InChIKeyAFZITIBCFZXTEB-KHWRJSGCSA-N
XLogP8.69
TPSA205.05 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.91
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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,4S)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]-4-chlorophenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 142841416
(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
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)-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
(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
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
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
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,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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)[C@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1Cl)N(C)C(=O)[C@@H](N)C[C@H](O)CNC(=O)OCc1ccccc1.Cl.
What is the InChIKey of (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?
The InChIKey is AFZITIBCFZXTEB-KHWRJSGCSA-N. The full InChI is InChI=1S/C54H50ClF5N4O11.ClH/c1-64(50(66)40(61)26-38(65)27-62-53(69)73-29-32-14-8-4-9-15-32)42(52(68)71-2)25-36-22-34(18-20-39(36)55)35-19-21-43(72-28-31-12-6-3-7-13-31)37(23-35)24-41(63-54(70)74-30-33-16-10-5-11-17-33)51(67)75-49-47(59)45(57)44(56)46(58)48(49)60;/h3-23,38,40-42,65H,24-30,61H2,1-2H3,(H,62,69)(H,63,70);1H/t38-,40-,41-,42-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 1097.91 g/mol, XLogP of 8.69, 22 rotatable bonds, 4 hydrogen bond donors, and 12 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,4S)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]-4-chlorophenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride is sourced from PubChem (CID 87302273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).