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

C27H46N4O6 — CID 67562271

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

methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-cyclobutyl-2-hydroxypropanoate (PubChem CID 67562271) has the molecular formula C27H46N4O6 and a molecular weight of 522.69 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]-3-cyclobutyl-2-hydroxypropanoate.

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]-3-cyclobutyl-2-hydroxypropanoate
• PubChem CID: 67562271
• Molecular Formula: C27H46N4O6
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.34
• 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]-3-cyclobutyl-2-hydroxypropanoate
• SMILES: COC(=O)C(O)C(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C1CCC1
• InChI: InChI=1S/C27H46N4O6/c1-25(2,3)20(29-24(36)30-26(4,5)6)22(34)31-13-15-16(27(15,7)8)18(31)21(33)28-17(14-11-10-12-14)19(32)23(35)37-9/h14-20,32H,10-13H2,1-9H3,(H,28,33)(H2,29,30,36)/t15?,16?,17?,18-,19?,20+/m0/s1
• InChIKey: YUTMDPCKCBDTNG-VVTOXQCRSA-N
• XLogP: 1.80
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	1.80
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]-3-cyclobutyl-2-hydroxypropanoate?

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]-3-cyclobutyl-2-hydroxypropanoate (CID 67562271) is methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-cyclobutyl-2-hydroxypropanoate.

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]-3-cyclobutyl-2-hydroxypropanoate?

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]-3-cyclobutyl-2-hydroxypropanoate is COC(=O)C(O)C(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C1CCC1.

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]-3-cyclobutyl-2-hydroxypropanoate?

The InChIKey is YUTMDPCKCBDTNG-VVTOXQCRSA-N. The full InChI is InChI=1S/C27H46N4O6/c1-25(2,3)20(29-24(36)30-26(4,5)6)22(34)31-13-15-16(27(15,7)8)18(31)21(33)28-17(14-11-10-12-14)19(32)23(35)37-9/h14-20,32H,10-13H2,1-9H3,(H,28,33)(H2,29,30,36)/t15?,16?,17?,18-,19?,20+/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]-3-cyclobutyl-2-hydroxypropanoate?

methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-cyclobutyl-2-hydroxypropanoate has a molecular weight of 522.69 g/mol, XLogP of 1.80, 7 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]-3-cyclobutyl-2-hydroxypropanoate is sourced from PubChem (CID 67562271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).