(2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C54H66F5N3O12 — CID 11378191

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(OC(C)C)c(OC(C)C)c(-c2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C54H66F5N3O12/c1-14-30(6)45(62-51(66)69-27-31-18-16-15-17-19-31)48(63)60-37(50(65)73-53(7,8)9)25-33-23-35(46(71-29(4)5)39(26-33)70-28(2)3)34-22-32(20-21-38(34)68-13)24-36(61-52(67)74-54(10,11)12)49(64)72-47-43(58)41(56)40(55)42(57)44(47)59/h15-23,26,28-30,36-37,45H,14,24-25,27H2,1-13H3,(H,60,63)(H,61,67)(H,62,66)/t30-,36-,37-,45-/m0/s1
InChIKeyMPDPBEVIQVOJFH-CKBOGMCHSA-N
MW1044.12 g/mol
LogP10.38
Rot. Bonds21

About (2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11378191) has the molecular formula C54H66F5N3O12 and a molecular weight of 1044.12 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11378191
Molecular FormulaC54H66F5N3O12
Molecular Weight1044.12 g/mol
Exact Mass1043.46
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(OC(C)C)c(OC(C)C)c(-c2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C54H66F5N3O12/c1-14-30(6)45(62-51(66)69-27-31-18-16-15-17-19-31)48(63)60-37(50(65)73-53(7,8)9)25-33-23-35(46(71-29(4)5)39(26-33)70-28(2)3)34-22-32(20-21-38(34)68-13)24-36(61-52(67)74-54(10,11)12)49(64)72-47-43(58)41(56)40(55)42(57)44(47)59/h15-23,26,28-30,36-37,45H,14,24-25,27H2,1-13H3,(H,60,63)(H,61,67)(H,62,66)/t30-,36-,37-,45-/m0/s1
InChIKeyMPDPBEVIQVOJFH-CKBOGMCHSA-N
XLogP10.38
TPSA186.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.12
LogP ≤ 510.38
H-Bond Donors ≤ 53
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-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11535330
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11378191) is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(OC(C)C)c(OC(C)C)c(-c2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2OC)c1)C(=O)OC(C)(C)C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MPDPBEVIQVOJFH-CKBOGMCHSA-N. The full InChI is InChI=1S/C54H66F5N3O12/c1-14-30(6)45(62-51(66)69-27-31-18-16-15-17-19-31)48(63)60-37(50(65)73-53(7,8)9)25-33-23-35(46(71-29(4)5)39(26-33)70-28(2)3)34-22-32(20-21-38(34)68-13)24-36(61-52(67)74-54(10,11)12)49(64)72-47-43(58)41(56)40(55)42(57)44(47)59/h15-23,26,28-30,36-37,45H,14,24-25,27H2,1-13H3,(H,60,63)(H,61,67)(H,62,66)/t30-,36-,37-,45-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1044.12 g/mol, XLogP of 10.38, 21 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) (2S)-3-[4-methoxy-3-[5-[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-di(propan-2-yloxy)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11378191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).