tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

C23H35N3O5 — CID 58861020

IUPACtert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1C(N)=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H35N3O5/c1-21(2,3)31-20(29)25-17(19(28)26-15-5-14(15)6-16(26)18(24)27)22-7-12-4-13(8-22)10-23(30,9-12)11-22/h12-17,30H,4-11H2,1-3H3,(H2,24,27)(H,25,29)/t12?,13?,14?,15?,16-,17+,22?,23?/m0/s1
InChIKeyQIAUZMKUAYNKKY-AYKNFASUSA-N
MW433.55 g/mol
LogP1.69
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (PubChem CID 58861020) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
PubChem CID58861020
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1C(N)=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H35N3O5/c1-21(2,3)31-20(29)25-17(19(28)26-15-5-14(15)6-16(26)18(24)27)22-7-12-4-13(8-22)10-23(30,9-12)11-22/h12-17,30H,4-11H2,1-3H3,(H2,24,27)(H,25,29)/t12?,13?,14?,15?,16-,17+,22?,23?/m0/s1
InChIKeyQIAUZMKUAYNKKY-AYKNFASUSA-N
XLogP1.69
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (CID 58861020) is tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1C(N)=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The InChIKey is QIAUZMKUAYNKKY-AYKNFASUSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-21(2,3)31-20(29)25-17(19(28)26-15-5-14(15)6-16(26)18(24)27)22-7-12-4-13(8-22)10-23(30,9-12)11-22/h12-17,30H,4-11H2,1-3H3,(H2,24,27)(H,25,29)/t12?,13?,14?,15?,16-,17+,22?,23?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58861020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).