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

C43H55F3N8O10 — CID 90118450

IUPAC9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(c1ccc(COC(=O)NCN)cc1)[C@@H](CCCNC(N)=O)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)49(34(37(43)51)15-10-22-45-39(44)53)28-19-17-27(18-20-28)23-56-41(55)47-25-42)48-35(50)16-4-3-9-21-46-40(54)57-24-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33;3-2(4,5)1(6)7/h5-8,11-14,17-20,26,33-34,36H,3-4,9-10,15-16,21-25,42H2,1-2H3,(H2,43,51)(H,46,54)(H,47,55)(H,48,50)(H3,44,45,53);(H,6,7)/t34-,36-;/m0./s1
InChIKeyWROFMHABEHIGDB-XEVFNOHLSA-N
MW900.95 g/mol
LogP4.34
Rot. Bonds21

About 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(aminomethylcarbamoyloxymethyl)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-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 90118450) 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-(aminomethylcarbamoyloxymethyl)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-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID90118450
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-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(c1ccc(COC(=O)NCN)cc1)[C@@H](CCCNC(N)=O)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)49(34(37(43)51)15-10-22-45-39(44)53)28-19-17-27(18-20-28)23-56-41(55)47-25-42)48-35(50)16-4-3-9-21-46-40(54)57-24-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33;3-2(4,5)1(6)7/h5-8,11-14,17-20,26,33-34,36H,3-4,9-10,15-16,21-25,42H2,1-2H3,(H2,43,51)(H,46,54)(H,47,55)(H,48,50)(H3,44,45,53);(H,6,7)/t34-,36-;/m0./s1
InChIKeyWROFMHABEHIGDB-XEVFNOHLSA-N
XLogP4.34
TPSA287.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.95
LogP ≤ 54.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(aminomethylcarbamoyloxymethyl)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-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid (CID 90118450) is 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(aminomethylcarbamoyloxymethyl)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-(aminomethylcarbamoyloxymethyl)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-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(c1ccc(COC(=O)NCN)cc1)[C@@H](CCCNC(N)=O)C(N)=O.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-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is WROFMHABEHIGDB-XEVFNOHLSA-N. The full InChI is InChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)49(34(37(43)51)15-10-22-45-39(44)53)28-19-17-27(18-20-28)23-56-41(55)47-25-42)48-35(50)16-4-3-9-21-46-40(54)57-24-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33;3-2(4,5)1(6)7/h5-8,11-14,17-20,26,33-34,36H,3-4,9-10,15-16,21-25,42H2,1-2H3,(H2,43,51)(H,46,54)(H,47,55)(H,48,50)(H3,44,45,53);(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-(aminomethylcarbamoyloxymethyl)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-(aminomethylcarbamoyloxymethyl)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 4.34, 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-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90118450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).