N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

C28H41N5O4 — CID 68960339

About N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 68960339) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• PubChem CID: 68960339
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1(N)CCCCC1
• InChI: InChI=1S/C28H41N5O4/c1-18(2)16-21(30-25(35)19-8-10-20(11-9-19)31(3)4)26(36)32-15-12-22-24(32)23(34)17-33(22)27(37)28(29)13-6-5-7-14-28/h8-11,18,21-22,24H,5-7,12-17,29H2,1-4H3,(H,30,35)/t21-,22?,24?/m0/s1
• InChIKey: TZOHIQVEXFMVLT-YNEXMFEJSA-N
• XLogP: 1.94
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?

The IUPAC name of N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 68960339) is N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.

What is the SMILES notation for N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?

The canonical SMILES for N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1(N)CCCCC1.

What is the InChIKey of N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?

The InChIKey is TZOHIQVEXFMVLT-YNEXMFEJSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-18(2)16-21(30-25(35)19-8-10-20(11-9-19)31(3)4)26(36)32-15-12-22-24(32)23(34)17-33(22)27(37)28(29)13-6-5-7-14-28/h8-11,18,21-22,24H,5-7,12-17,29H2,1-4H3,(H,30,35)/t21-,22?,24?/m0/s1.

What are the key properties of N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?

N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 511.67 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(1-aminocyclohexanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 68960339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).