methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate

C28H48N4O6 — CID 58605979

About methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate

methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate (PubChem CID 58605979) has the molecular formula C28H48N4O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate.

Molecular Properties

• Compound Name: methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate
• PubChem CID: 58605979
• Molecular Formula: C28H48N4O6
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.36
• IUPAC Name: methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate
• SMILES: COC(=O)C(O)C(CC1CCC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C28H48N4O6/c1-26(2,3)21(30-25(37)31-27(4,5)6)23(35)32-14-16-18(28(16,7)8)19(32)22(34)29-17(13-15-11-10-12-15)20(33)24(36)38-9/h15-21,33H,10-14H2,1-9H3,(H,29,34)(H2,30,31,37)/t16?,17?,18?,19-,20?,21+/m0/s1
• InChIKey: ALJAYMJCTXAEFO-GZRLQDSSSA-N
• XLogP: 2.19
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate?

The IUPAC name of methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate (CID 58605979) is methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate.

What is the SMILES notation for methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate?

The canonical SMILES for methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate is COC(=O)C(O)C(CC1CCC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate?

The InChIKey is ALJAYMJCTXAEFO-GZRLQDSSSA-N. The full InChI is InChI=1S/C28H48N4O6/c1-26(2,3)21(30-25(37)31-27(4,5)6)23(35)32-14-16-18(28(16,7)8)19(32)22(34)29-17(13-15-11-10-12-15)20(33)24(36)38-9/h15-21,33H,10-14H2,1-9H3,(H,29,34)(H2,30,31,37)/t16?,17?,18?,19-,20?,21+/m0/s1.

What are the key properties of methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate?

methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate has a molecular weight of 536.71 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate is sourced from PubChem (CID 58605979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).