[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid

C43H55F3N8O10 — CID 90118448

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)48-34(15-10-22-44-39(43)53)37(51)47-28-19-17-27(18-20-28)23-56-41(55)46-25-42)49-35(50)16-4-3-9-21-45-40(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,(H,45,54)(H,46,55)(H,47,51)(H,48,52)(H,49,50)(H3,43,44,53);(H,6,7)/t34-,36-;/m0./s1
InChIKeyUTDJVOFUBLFSNE-XEVFNOHLSA-N
MW900.95 g/mol
LogP4.57
Rot. Bonds21

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid (PubChem CID 90118448) has the molecular formula C43H55F3N8O10 and a molecular weight of 900.95 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid
PubChem CID90118448
Molecular FormulaC43H55F3N8O10
Molecular Weight900.95 g/mol
Exact Mass900.40
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)48-34(15-10-22-44-39(43)53)37(51)47-28-19-17-27(18-20-28)23-56-41(55)46-25-42)49-35(50)16-4-3-9-21-45-40(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,(H,45,54)(H,46,55)(H,47,51)(H,48,52)(H,49,50)(H3,43,44,53);(H,6,7)/t34-,36-;/m0./s1
InChIKeyUTDJVOFUBLFSNE-XEVFNOHLSA-N
XLogP4.57
TPSA282.40 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.95
LogP ≤ 54.57
H-Bond Donors ≤ 59
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid (CID 90118448) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCN)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is UTDJVOFUBLFSNE-XEVFNOHLSA-N. The full InChI is InChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)48-34(15-10-22-44-39(43)53)37(51)47-28-19-17-27(18-20-28)23-56-41(55)46-25-42)49-35(50)16-4-3-9-21-45-40(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,(H,45,54)(H,46,55)(H,47,51)(H,48,52)(H,49,50)(H3,43,44,53);(H,6,7)/t34-,36-;/m0./s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 900.95 g/mol, XLogP of 4.57, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90118448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).