[4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate

C36H44N4O10 — CID 159005652

IUPAC[4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)C(CNC(=O)OC(C)(C)C)N3C(=O)C=CC3=O)C(C)C)cc2)cc1
InChIInChI=1S/C36H44N4O10/c1-21(2)31(39-33(45)27(40-29(42)16-17-30(40)43)19-37-34(46)50-36(5,6)7)28(41)18-23(4)32(44)38-25-12-10-24(11-13-25)20-48-35(47)49-26-14-8-22(3)9-15-26/h8-17,21,23,27,31H,18-20H2,1-7H3,(H,37,46)(H,38,44)(H,39,45)/t23-,27?,31+/m1/s1
InChIKeyJRWQJOJSJBCAOV-ANNXCESHSA-N
MW692.77 g/mol
LogP4.20
Rot. Bonds14

About [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate

[4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate (PubChem CID 159005652) has the molecular formula C36H44N4O10 and a molecular weight of 692.77 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
PubChem CID159005652
Molecular FormulaC36H44N4O10
Molecular Weight692.77 g/mol
Exact Mass692.31
IUPAC Name[4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)C(CNC(=O)OC(C)(C)C)N3C(=O)C=CC3=O)C(C)C)cc2)cc1
InChIInChI=1S/C36H44N4O10/c1-21(2)31(39-33(45)27(40-29(42)16-17-30(40)43)19-37-34(46)50-36(5,6)7)28(41)18-23(4)32(44)38-25-12-10-24(11-13-25)20-48-35(47)49-26-14-8-22(3)9-15-26/h8-17,21,23,27,31H,18-20H2,1-7H3,(H,37,46)(H,38,44)(H,39,45)/t23-,27?,31+/m1/s1
InChIKeyJRWQJOJSJBCAOV-ANNXCESHSA-N
XLogP4.20
TPSA186.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.77
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 154578402
[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118509337
[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate
CID 129208061
[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 167313097
[4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane
CID 155582369
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate
CID 175647845
(2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid
CID 159808439
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118902763
[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22899013
[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167597377

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?
The IUPAC name of [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate (CID 159005652) is [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate.
What is the SMILES notation for [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?
The canonical SMILES for [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate is Cc1ccc(OC(=O)OCc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)C(CNC(=O)OC(C)(C)C)N3C(=O)C=CC3=O)C(C)C)cc2)cc1.
What is the InChIKey of [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?
The InChIKey is JRWQJOJSJBCAOV-ANNXCESHSA-N. The full InChI is InChI=1S/C36H44N4O10/c1-21(2)31(39-33(45)27(40-29(42)16-17-30(40)43)19-37-34(46)50-36(5,6)7)28(41)18-23(4)32(44)38-25-12-10-24(11-13-25)20-48-35(47)49-26-14-8-22(3)9-15-26/h8-17,21,23,27,31H,18-20H2,1-7H3,(H,37,46)(H,38,44)(H,39,45)/t23-,27?,31+/m1/s1.
What are the key properties of [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?
[4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate has a molecular weight of 692.77 g/mol, XLogP of 4.20, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate is sourced from PubChem (CID 159005652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).