[4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C39H49F3N6O10 — CID 130252103

IUPAC[4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)C(N[C@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)N[C@@H](CCCN1CCOCC1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C39H49F3N6O10/c1-26(2)35(45-32(39(40,41)42)8-4-3-5-20-47-33(49)17-18-34(47)50)37(52)44-31(7-6-19-46-21-23-56-24-22-46)36(51)43-28-11-9-27(10-12-28)25-57-38(53)58-30-15-13-29(14-16-30)48(54)55/h9-18,26,31-32,35,45H,3-8,19-25H2,1-2H3,(H,43,51)(H,44,52)/t31-,32+,35?/m0/s1
InChIKeyVGOVYTVVLYLRLD-RKZKBVABSA-N
MW818.85 g/mol
LogP4.88
Rot. Bonds21

About [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 130252103) has the molecular formula C39H49F3N6O10 and a molecular weight of 818.85 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID130252103
Molecular FormulaC39H49F3N6O10
Molecular Weight818.85 g/mol
Exact Mass818.35
IUPAC Name[4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)C(N[C@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)N[C@@H](CCCN1CCOCC1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C39H49F3N6O10/c1-26(2)35(45-32(39(40,41)42)8-4-3-5-20-47-33(49)17-18-34(47)50)37(52)44-31(7-6-19-46-21-23-56-24-22-46)36(51)43-28-11-9-27(10-12-28)25-57-38(53)58-30-15-13-29(14-16-30)48(54)55/h9-18,26,31-32,35,45H,3-8,19-25H2,1-2H3,(H,43,51)(H,44,52)/t31-,32+,35?/m0/s1
InChIKeyVGOVYTVVLYLRLD-RKZKBVABSA-N
XLogP4.88
TPSA198.75 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.85
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 130252103) is [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)C(N[C@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)N[C@@H](CCCN1CCOCC1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is VGOVYTVVLYLRLD-RKZKBVABSA-N. The full InChI is InChI=1S/C39H49F3N6O10/c1-26(2)35(45-32(39(40,41)42)8-4-3-5-20-47-33(49)17-18-34(47)50)37(52)44-31(7-6-19-46-21-23-56-24-22-46)36(51)43-28-11-9-27(10-12-28)25-57-38(53)58-30-15-13-29(14-16-30)48(54)55/h9-18,26,31-32,35,45H,3-8,19-25H2,1-2H3,(H,43,51)(H,44,52)/t31-,32+,35?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 818.85 g/mol, XLogP of 4.88, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 130252103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).