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

C41H54N8O8 — CID 90118451

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
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
InChIInChI=1S/C41H54N8O8/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/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)/t34-,36-/m0/s1
InChIKeyWNRYYEKGLZUCEU-GIWKVKTRSA-N
MW786.93 g/mol
LogP3.70
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

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 (PubChem CID 90118451) has the molecular formula C41H54N8O8 and a molecular weight of 786.93 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.

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
PubChem CID90118451
Molecular FormulaC41H54N8O8
Molecular Weight786.93 g/mol
Exact Mass786.41
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
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
InChIInChI=1S/C41H54N8O8/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/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)/t34-,36-/m0/s1
InChIKeyWNRYYEKGLZUCEU-GIWKVKTRSA-N
XLogP3.70
TPSA250.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 53.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 with MolForge

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Related Compounds

[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate
CID 90124002
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 175025694
9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 137319848
tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 135353468
9H-fluoren-9-ylmethyl N-[6-[[(2S,3S)-1,3-dihydroxybutan-2-yl]amino]-6-oxohexyl]carbamate
CID 21053930
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid
CID 118305295
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 155321616
4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid
CID 118305225

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?
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 (CID 90118451) 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.
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?
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 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.
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?
The InChIKey is WNRYYEKGLZUCEU-GIWKVKTRSA-N. The full InChI is InChI=1S/C41H54N8O8/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/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)/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?
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 has a molecular weight of 786.93 g/mol, XLogP of 3.70, 21 rotatable bonds, 7 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 90118451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).