9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate

C24H28N6O4 — CID 11102647

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate
SMILES[N-]=[N+]=NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H28N6O4/c25-22(31)14-21(23(32)27-12-6-1-7-13-28-30-26)29-24(33)34-15-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20-21H,1,6-7,12-15H2,(H2,25,31)(H,27,32)(H,29,33)/t21-/m0/s1
InChIKeyAQEGJHKOQUQJTP-NRFANRHFSA-N
MW464.53 g/mol
LogP3.37
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 11102647) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate
PubChem CID11102647
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate
SMILES[N-]=[N+]=NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H28N6O4/c25-22(31)14-21(23(32)27-12-6-1-7-13-28-30-26)29-24(33)34-15-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20-21H,1,6-7,12-15H2,(H2,25,31)(H,27,32)(H,29,33)/t21-/m0/s1
InChIKeyAQEGJHKOQUQJTP-NRFANRHFSA-N
XLogP3.37
TPSA159.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
9H-fluoren-9-ylmethyl N-[(5S)-10-azido-5-methyl-6-oxodecyl]carbamate
CID 161115068
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 70833051
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid
CID 167320183
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate (CID 11102647) is 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate is [N-]=[N+]=NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is AQEGJHKOQUQJTP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6O4/c25-22(31)14-21(23(32)27-12-6-1-7-13-28-30-26)29-24(33)34-15-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20-21H,1,6-7,12-15H2,(H2,25,31)(H,27,32)(H,29,33)/t21-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 464.53 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 11102647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).