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

C36H47FN4O6 — CID 58868918

IUPACmethyl (2S)-3-[5-[3-[(2S)-2-[[(2S)-2,5-bis(methylamino)pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]-4-fluorophenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
SMILESCNCCC[C@H](NC)C(=O)N(C)[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC)C(=O)OC)c2)ccc1F)C(=O)OC
InChIInChI=1S/C36H47FN4O6/c1-38-18-10-13-30(39-2)34(42)41(4)32(36(44)46-6)22-27-19-25(14-16-29(27)37)26-15-17-33(47-23-24-11-8-7-9-12-24)28(20-26)21-31(40-3)35(43)45-5/h7-9,11-12,14-17,19-20,30-32,38-40H,10,13,18,21-23H2,1-6H3/t30-,31-,32-/m0/s1
InChIKeyQNNPYPLCWCSLCV-CPCREDONSA-N
MW650.79 g/mol
LogP3.51
Rot. Bonds18

About 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

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 (PubChem CID 58868918) has the molecular formula C36H47FN4O6 and a molecular weight of 650.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S)-3-[5-[3-[(2S)-2-[[(2S)-2,5-bis(methylamino)pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]-4-fluorophenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
PubChem CID58868918
Molecular FormulaC36H47FN4O6
Molecular Weight650.79 g/mol
Exact Mass650.35
IUPAC Namemethyl (2S)-3-[5-[3-[(2S)-2-[[(2S)-2,5-bis(methylamino)pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]-4-fluorophenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
SMILESCNCCC[C@H](NC)C(=O)N(C)[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC)C(=O)OC)c2)ccc1F)C(=O)OC
InChIInChI=1S/C36H47FN4O6/c1-38-18-10-13-30(39-2)34(42)41(4)32(36(44)46-6)22-27-19-25(14-16-29(27)37)26-15-17-33(47-23-24-11-8-7-9-12-24)28(20-26)21-31(40-3)35(43)45-5/h7-9,11-12,14-17,19-20,30-32,38-40H,10,13,18,21-23H2,1-6H3/t30-,31-,32-/m0/s1
InChIKeyQNNPYPLCWCSLCV-CPCREDONSA-N
XLogP3.51
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.79
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
CID 58892933
CID 58892933
(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) 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
(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) (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-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid
CID 142841405
(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
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
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
ethyl 2-[methyl-[2-(methylamino)-3-phenylpropanoyl]amino]-3-(2-methylphenyl)propanoate
CID 78021933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCC[C@H](NC)C(=O)N(C)[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC)C(=O)OC)c2)ccc1F)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is QNNPYPLCWCSLCV-CPCREDONSA-N. The full InChI is InChI=1S/C36H47FN4O6/c1-38-18-10-13-30(39-2)34(42)41(4)32(36(44)46-6)22-27-19-25(14-16-29(27)37)26-15-17-33(47-23-24-11-8-7-9-12-24)28(20-26)21-31(40-3)35(43)45-5/h7-9,11-12,14-17,19-20,30-32,38-40H,10,13,18,21-23H2,1-6H3/t30-,31-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 650.79 g/mol, XLogP of 3.51, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58868918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).