[4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium

C28H40N6O4+2 — CID 168782923

IUPAC[4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CCN=[N+]=[N-])(C[N+](C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H38N6O4/c1-33(2,3)18-28(15-16-30-32-29,19-34(4,5)6)25(26(35)36)31-27(37)38-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,24-25H,15-19H2,1-6H3/p+2/t25-/m1/s1
InChIKeyCHVHNSVUUDELBZ-RUZDIDTESA-P
MW524.67 g/mol
LogP4.08
Rot. Bonds12

About [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium

[4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium (PubChem CID 168782923) has the molecular formula C28H40N6O4+2 and a molecular weight of 524.67 g/mol. Its IUPAC name is [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium.

Molecular Properties

Compound Name[4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
PubChem CID168782923
Molecular FormulaC28H40N6O4+2
Molecular Weight524.67 g/mol
Exact Mass524.31
IUPAC Name[4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CCN=[N+]=[N-])(C[N+](C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H38N6O4/c1-33(2,3)18-28(15-16-30-32-29,19-34(4,5)6)25(26(35)36)31-27(37)38-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,24-25H,15-19H2,1-6H3/p+2/t25-/m1/s1
InChIKeyCHVHNSVUUDELBZ-RUZDIDTESA-P
XLogP4.08
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
CID 168783016
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
CID 168782997
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium
CID 168783112
[(2R)-2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylpent-4-enyl]-trimethylazanium
CID 168783080
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid
CID 59827246
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-enoic acid
CID 168783081
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
CID 168783064
(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid
CID 172994734

Frequently Asked Questions

What is the IUPAC name of [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium?
The IUPAC name of [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium (CID 168782923) is [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium.
What is the SMILES notation for [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium?
The canonical SMILES for [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium is C[N+](C)(C)CC(CCN=[N+]=[N-])(C[N+](C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium?
The InChIKey is CHVHNSVUUDELBZ-RUZDIDTESA-P. The full InChI is InChI=1S/C28H38N6O4/c1-33(2,3)18-28(15-16-30-32-29,19-34(4,5)6)25(26(35)36)31-27(37)38-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,24-25H,15-19H2,1-6H3/p+2/t25-/m1/s1.
What are the key properties of [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium?
[4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium has a molecular weight of 524.67 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium is sourced from PubChem (CID 168782923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).