9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate

C44H46N4O4 — CID 118437586

IUPAC9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate
SMILESO=C(CCC(=O)NNC(=O)OCc1cccc2c1Cc1ccccc1-2)NCCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H46N4O4/c49-41(27-28-42(50)47-48-43(51)52-32-34-18-16-26-39-38-25-13-12-17-33(38)31-40(34)39)45-29-14-1-2-15-30-46-44(35-19-6-3-7-20-35,36-21-8-4-9-22-36)37-23-10-5-11-24-37/h3-13,16-26,46H,1-2,14-15,27-32H2,(H,45,49)(H,47,50)(H,48,51)
InChIKeyVBSPFRDESDASPX-UHFFFAOYSA-N
MW694.88 g/mol
LogP7.55
Rot. Bonds16

About 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate

9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate (PubChem CID 118437586) has the molecular formula C44H46N4O4 and a molecular weight of 694.88 g/mol. Its IUPAC name is 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate.

Molecular Properties

Compound Name9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate
PubChem CID118437586
Molecular FormulaC44H46N4O4
Molecular Weight694.88 g/mol
Exact Mass694.35
IUPAC Name9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate
SMILESO=C(CCC(=O)NNC(=O)OCc1cccc2c1Cc1ccccc1-2)NCCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H46N4O4/c49-41(27-28-42(50)47-48-43(51)52-32-34-18-16-26-39-38-25-13-12-17-33(38)31-40(34)39)45-29-14-1-2-15-30-46-44(35-19-6-3-7-20-35,36-21-8-4-9-22-36)37-23-10-5-11-24-37/h3-13,16-26,46H,1-2,14-15,27-32H2,(H,45,49)(H,47,50)(H,48,51)
InChIKeyVBSPFRDESDASPX-UHFFFAOYSA-N
XLogP7.55
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

3-[[2-(9H-fluoren-1-ylmethoxy)-2-oxoacetyl]amino]propanoic acid
CID 23220870
(2R)-5-(9H-fluoren-1-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 165175181
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
9H-fluoren-1-ylmethyl 3-phenylprop-2-enoate
CID 152662857
9H-fluoren-1-ylmethyl nitrate
CID 174713486
2,2-diamino-3-(9H-fluoren-1-ylmethoxycarbonyl)heptanedioic acid
CID 174973010
2,6-diaminohexanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 174881683
9H-fluoren-1-ylmethyl 2-chlorohexanoate
CID 175075714
2-(9H-fluoren-1-yl)acetamide
CID 22939017
13-(9H-fluoren-1-yl)tridecanoic acid
CID 175383257

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate?
The IUPAC name of 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate (CID 118437586) is 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate.
What is the SMILES notation for 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate?
The canonical SMILES for 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate is O=C(CCC(=O)NNC(=O)OCc1cccc2c1Cc1ccccc1-2)NCCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate?
The InChIKey is VBSPFRDESDASPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O4/c49-41(27-28-42(50)47-48-43(51)52-32-34-18-16-26-39-38-25-13-12-17-33(38)31-40(34)39)45-29-14-1-2-15-30-46-44(35-19-6-3-7-20-35,36-21-8-4-9-22-36)37-23-10-5-11-24-37/h3-13,16-26,46H,1-2,14-15,27-32H2,(H,45,49)(H,47,50)(H,48,51).
What are the key properties of 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate?
9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate has a molecular weight of 694.88 g/mol, XLogP of 7.55, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-1-ylmethyl N-[[4-oxo-4-[6-(tritylamino)hexylamino]butanoyl]amino]carbamate is sourced from PubChem (CID 118437586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).