tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C29H42FN5O4 — CID 143319184

IUPACtert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCCCN(CC#N)C(=O)[C@H](CN1C[C@@H]2CC1C(O)N2C(c1ccc(F)cc1)C1CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H42FN5O4/c1-5-14-33(15-13-31)26(36)23(32-28(38)39-29(2,3)4)18-34-17-22-16-24(34)27(37)35(22)25(19-7-6-8-19)20-9-11-21(30)12-10-20/h9-12,19,22-25,27,37H,5-8,14-18H2,1-4H3,(H,32,38)/t22-,23-,24?,25?,27?/m0/s1
InChIKeyOYZUNXGOOICSPZ-JXTWDQHGSA-N
MW543.68 g/mol
LogP3.40
Rot. Bonds10

About tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 143319184) has the molecular formula C29H42FN5O4 and a molecular weight of 543.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID143319184
Molecular FormulaC29H42FN5O4
Molecular Weight543.68 g/mol
Exact Mass543.32
IUPAC Nametert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCCCN(CC#N)C(=O)[C@H](CN1C[C@@H]2CC1C(O)N2C(c1ccc(F)cc1)C1CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H42FN5O4/c1-5-14-33(15-13-31)26(36)23(32-28(38)39-29(2,3)4)18-34-17-22-16-24(34)27(37)35(22)25(19-7-6-8-19)20-9-11-21(30)12-10-20/h9-12,19,22-25,27,37H,5-8,14-18H2,1-4H3,(H,32,38)/t22-,23-,24?,25?,27?/m0/s1
InChIKeyOYZUNXGOOICSPZ-JXTWDQHGSA-N
XLogP3.40
TPSA109.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 143319184) is tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CCCN(CC#N)C(=O)[C@H](CN1C[C@@H]2CC1C(O)N2C(c1ccc(F)cc1)C1CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is OYZUNXGOOICSPZ-JXTWDQHGSA-N. The full InChI is InChI=1S/C29H42FN5O4/c1-5-14-33(15-13-31)26(36)23(32-28(38)39-29(2,3)4)18-34-17-22-16-24(34)27(37)35(22)25(19-7-6-8-19)20-9-11-21(30)12-10-20/h9-12,19,22-25,27,37H,5-8,14-18H2,1-4H3,(H,32,38)/t22-,23-,24?,25?,27?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 543.68 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[cyanomethyl(propyl)amino]-3-[(4S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143319184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).