(2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H45N5O5 — CID 70318705

About (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70318705) has the molecular formula C26H45N5O5 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70318705
• Molecular Formula: C26H45N5O5
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.34
• IUPAC Name: (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(C1CCC1)C(O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C26H45N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-15(26(14,7)8)17(31)21(34)28-16(13-10-9-11-13)18(32)20(27)33/h13-19,32H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14?,15?,16?,17-,18?,19+/m0/s1
• InChIKey: UOZLAWXJQDYANA-GJPKXRQBSA-N
• XLogP: 1.11
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70318705) is (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(C1CCC1)C(O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UOZLAWXJQDYANA-GJPKXRQBSA-N. The full InChI is InChI=1S/C26H45N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-15(26(14,7)8)17(31)21(34)28-16(13-10-9-11-13)18(32)20(27)33/h13-19,32H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14?,15?,16?,17-,18?,19+/m0/s1.

What are the key properties of (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 507.68 g/mol, XLogP of 1.11, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70318705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).