9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide

C35H43BrN4O5 — CID 175923576

IUPAC9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C[N+]2(C)CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1.[Br-]
InChIInChI=1S/C35H42N4O5.BrH/c1-24(36-33(41)44-35(2,3)4)32(40)37-26-16-14-25(15-17-26)22-39(5)20-18-38(19-21-39)34(42)43-23-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31;/h6-17,24,31H,18-23H2,1-5H3,(H-,36,37,40,41);1H
InChIKeyBVNBFPJRAZKUJE-UHFFFAOYSA-N
MW679.66 g/mol
LogP2.75
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide

9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide (PubChem CID 175923576) has the molecular formula C35H43BrN4O5 and a molecular weight of 679.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide
PubChem CID175923576
Molecular FormulaC35H43BrN4O5
Molecular Weight679.66 g/mol
Exact Mass678.24
IUPAC Name9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C[N+]2(C)CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1.[Br-]
InChIInChI=1S/C35H42N4O5.BrH/c1-24(36-33(41)44-35(2,3)4)32(40)37-26-16-14-25(15-17-26)22-39(5)20-18-38(19-21-39)34(42)43-23-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31;/h6-17,24,31H,18-23H2,1-5H3,(H-,36,37,40,41);1H
InChIKeyBVNBFPJRAZKUJE-UHFFFAOYSA-N
XLogP2.75
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.66
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate
CID 167528868
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate
CID 171372607
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide (CID 175923576) is 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide is CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C[N+]2(C)CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1.[Br-].
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide?
The InChIKey is BVNBFPJRAZKUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O5.BrH/c1-24(36-33(41)44-35(2,3)4)32(40)37-26-16-14-25(15-17-26)22-39(5)20-18-38(19-21-39)34(42)43-23-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31;/h6-17,24,31H,18-23H2,1-5H3,(H-,36,37,40,41);1H.
What are the key properties of 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide?
9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide has a molecular weight of 679.66 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 175923576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).