N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide

C31H45N5O5 — CID 68889642

About N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide

N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 68889642) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
• PubChem CID: 68889642
• Molecular Formula: C31H45N5O5
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.34
• IUPAC Name: N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C(N)C1CCCCC1
• InChI: InChI=1S/C31H45N5O5/c1-20(2)18-24(33-29(38)22-8-10-23(11-9-22)34-14-16-41-17-15-34)30(39)35-13-12-25-28(35)26(37)19-36(25)31(40)27(32)21-6-4-3-5-7-21/h8-11,20-21,24-25,27-28H,3-7,12-19,32H2,1-2H3,(H,33,38)
• InChIKey: ZJXWNEUSYWWICR-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

The IUPAC name of N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (CID 68889642) is N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

The canonical SMILES for N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C(N)C1CCCCC1.

What is the InChIKey of N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

The InChIKey is ZJXWNEUSYWWICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O5/c1-20(2)18-24(33-29(38)22-8-10-23(11-9-22)34-14-16-41-17-15-34)30(39)35-13-12-25-28(35)26(37)19-36(25)31(40)27(32)21-6-4-3-5-7-21/h8-11,20-21,24-25,27-28H,3-7,12-19,32H2,1-2H3,(H,33,38).

What are the key properties of N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 567.73 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 68889642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).