tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate

C23H36FN3O5 — CID 155188550

IUPACtert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate
SMILESC[C@@H](OCc1ccc(CCCCC(N)=O)cc1F)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36FN3O5/c1-15(19(11-12-21(26)29)27-22(30)32-23(2,3)4)31-14-17-10-9-16(13-18(17)24)7-5-6-8-20(25)28/h9-10,13,15,19H,5-8,11-12,14H2,1-4H3,(H2,25,28)(H2,26,29)(H,27,30)/t15-,19+/m1/s1
InChIKeyMYFHOHMSLBQVAD-BEFAXECRSA-N
MW453.56 g/mol
LogP3.09
Rot. Bonds13

About tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate

tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate (PubChem CID 155188550) has the molecular formula C23H36FN3O5 and a molecular weight of 453.56 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate
PubChem CID155188550
Molecular FormulaC23H36FN3O5
Molecular Weight453.56 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate
SMILESC[C@@H](OCc1ccc(CCCCC(N)=O)cc1F)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36FN3O5/c1-15(19(11-12-21(26)29)27-22(30)32-23(2,3)4)31-14-17-10-9-16(13-18(17)24)7-5-6-8-20(25)28/h9-10,13,15,19H,5-8,11-12,14H2,1-4H3,(H2,25,28)(H2,26,29)(H,27,30)/t15-,19+/m1/s1
InChIKeyMYFHOHMSLBQVAD-BEFAXECRSA-N
XLogP3.09
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate (CID 155188550) is tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate is C[C@@H](OCc1ccc(CCCCC(N)=O)cc1F)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate?
The InChIKey is MYFHOHMSLBQVAD-BEFAXECRSA-N. The full InChI is InChI=1S/C23H36FN3O5/c1-15(19(11-12-21(26)29)27-22(30)32-23(2,3)4)31-14-17-10-9-16(13-18(17)24)7-5-6-8-20(25)28/h9-10,13,15,19H,5-8,11-12,14H2,1-4H3,(H2,25,28)(H2,26,29)(H,27,30)/t15-,19+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate?
tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate has a molecular weight of 453.56 g/mol, XLogP of 3.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-6-amino-2-[[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methoxy]-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 155188550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).