9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid

C43H55F3N8O10 — CID 90123760

IUPAC9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCNNC(=O)OCc1ccc(N(C(=O)[C@@H](NC(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)[C@@H](CCCNC(N)=O)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)49(34(37(42)51)16-11-23-45-39(43)53)28-20-18-27(19-21-28)24-56-41(55)48-44-3)47-35(50)17-5-4-10-22-46-40(54)57-25-33-31-14-8-6-12-29(31)30-13-7-9-15-32(30)33;3-2(4,5)1(6)7/h6-9,12-15,18-21,26,33-34,36,44H,4-5,10-11,16-17,22-25H2,1-3H3,(H2,42,51)(H,46,54)(H,47,50)(H,48,55)(H3,43,45,53);(H,6,7)/t34-,36-;/m0./s1
InChIKeyCPQXWVGVSPXAPH-XEVFNOHLSA-N
MW900.95 g/mol
LogP4.56
Rot. Bonds21

About 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid

9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 90123760) has the molecular formula C43H55F3N8O10 and a molecular weight of 900.95 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID90123760
Molecular FormulaC43H55F3N8O10
Molecular Weight900.95 g/mol
Exact Mass900.40
IUPAC Name9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCNNC(=O)OCc1ccc(N(C(=O)[C@@H](NC(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)[C@@H](CCCNC(N)=O)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)49(34(37(42)51)16-11-23-45-39(43)53)28-20-18-27(19-21-28)24-56-41(55)48-44-3)47-35(50)17-5-4-10-22-46-40(54)57-25-33-31-14-8-6-12-29(31)30-13-7-9-15-32(30)33;3-2(4,5)1(6)7/h6-9,12-15,18-21,26,33-34,36,44H,4-5,10-11,16-17,22-25H2,1-3H3,(H2,42,51)(H,46,54)(H,47,50)(H,48,55)(H3,43,45,53);(H,6,7)/t34-,36-;/m0./s1
InChIKeyCPQXWVGVSPXAPH-XEVFNOHLSA-N
XLogP4.56
TPSA273.61 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.95
LogP ≤ 54.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid (CID 90123760) is 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid is CNNC(=O)OCc1ccc(N(C(=O)[C@@H](NC(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)[C@@H](CCCNC(N)=O)C(N)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is CPQXWVGVSPXAPH-XEVFNOHLSA-N. The full InChI is InChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)49(34(37(42)51)16-11-23-45-39(43)53)28-20-18-27(19-21-28)24-56-41(55)48-44-3)47-35(50)17-5-4-10-22-46-40(54)57-25-33-31-14-8-6-12-29(31)30-13-7-9-15-32(30)33;3-2(4,5)1(6)7/h6-9,12-15,18-21,26,33-34,36,44H,4-5,10-11,16-17,22-25H2,1-3H3,(H2,42,51)(H,46,54)(H,47,50)(H,48,55)(H3,43,45,53);(H,6,7)/t34-,36-;/m0./s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid?
9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 900.95 g/mol, XLogP of 4.56, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(methylaminocarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90123760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).