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

C40H51F3N8O11 — CID 130252129

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

[4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 130252129) has the molecular formula C40H51F3N8O11 and a molecular weight of 876.89 g/mol. Its IUPAC name is [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 130252129
• Molecular Formula: C40H51F3N8O11
• Molecular Weight: 876.89 g/mol
• Exact Mass: 876.36
• IUPAC Name: [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)C(N[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCCCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C40H51F3N8O11/c1-25(2)35(49-31(40(41,42)43)9-4-3-5-23-50-33(53)19-20-34(50)54)37(56)48-30(8-6-22-46-38(44)57)36(55)45-21-7-10-32(52)47-27-13-11-26(12-14-27)24-61-39(58)62-29-17-15-28(16-18-29)51(59)60/h11-20,25,30-31,35,49H,3-10,21-24H2,1-2H3,(H,45,55)(H,47,52)(H,48,56)(H3,44,46,57)/t30-,31-,35?/m0/s1
• InChIKey: HLHQODGWIRTUNI-LAFOQLOWSA-N
• XLogP: 4.11
• TPSA: 270.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.89
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate (CID 130252129) is [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]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](CCCNC(N)=O)C(=O)NCCCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is HLHQODGWIRTUNI-LAFOQLOWSA-N. The full InChI is InChI=1S/C40H51F3N8O11/c1-25(2)35(49-31(40(41,42)43)9-4-3-5-23-50-33(53)19-20-34(50)54)37(56)48-30(8-6-22-46-38(44)57)36(55)45-21-7-10-32(52)47-27-13-11-26(12-14-27)24-61-39(58)62-29-17-15-28(16-18-29)51(59)60/h11-20,25,30-31,35,49H,3-10,21-24H2,1-2H3,(H,45,55)(H,47,52)(H,48,56)(H3,44,46,57)/t30-,31-,35?/m0/s1.

What are the key properties of [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 876.89 g/mol, XLogP of 4.11, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 130252129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).