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

C36H44F3N7O10 — CID 118669803

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](N[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C36H44F3N7O10/c1-22(2)31(44-28(36(37,38)39)8-4-3-5-20-45-29(47)17-18-30(45)48)33(50)43-27(7-6-19-41-34(40)51)32(49)42-24-11-9-23(10-12-24)21-55-35(52)56-26-15-13-25(14-16-26)46(53)54/h9-18,22,27-28,31,44H,3-8,19-21H2,1-2H3,(H,42,49)(H,43,50)(H3,40,41,51)/t27-,28-,31-/m0/s1
InChIKeyPQOZQHSKEMJLTP-QYDYLWNGSA-N
MW791.78 g/mol
LogP4.21
Rot. Bonds21

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 118669803) has the molecular formula C36H44F3N7O10 and a molecular weight of 791.78 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID118669803
Molecular FormulaC36H44F3N7O10
Molecular Weight791.78 g/mol
Exact Mass791.31
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](N[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C36H44F3N7O10/c1-22(2)31(44-28(36(37,38)39)8-4-3-5-20-45-29(47)17-18-30(45)48)33(50)43-27(7-6-19-41-34(40)51)32(49)42-24-11-9-23(10-12-24)21-55-35(52)56-26-15-13-25(14-16-26)46(53)54/h9-18,22,27-28,31,44H,3-8,19-21H2,1-2H3,(H,42,49)(H,43,50)(H3,40,41,51)/t27-,28-,31-/m0/s1
InChIKeyPQOZQHSKEMJLTP-QYDYLWNGSA-N
XLogP4.21
TPSA241.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.78
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 118669803) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](N[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is PQOZQHSKEMJLTP-QYDYLWNGSA-N. The full InChI is InChI=1S/C36H44F3N7O10/c1-22(2)31(44-28(36(37,38)39)8-4-3-5-20-45-29(47)17-18-30(45)48)33(50)43-27(7-6-19-41-34(40)51)32(49)42-24-11-9-23(10-12-24)21-55-35(52)56-26-15-13-25(14-16-26)46(53)54/h9-18,22,27-28,31,44H,3-8,19-21H2,1-2H3,(H,42,49)(H,43,50)(H3,40,41,51)/t27-,28-,31-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 791.78 g/mol, XLogP of 4.21, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 118669803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).