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

C28H41N5O5 — CID 68958337

About N-[(2S)-1-[4-[(2S)-2-acetamidopentanoyl]-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-[(2S)-2-acetamidopentanoyl]-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 68958337) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S)-2-acetamidopentanoyl]-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-[(2S)-2-acetamidopentanoyl]-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: 68958337
• Molecular Formula: C28H41N5O5
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.31
• IUPAC Name: N-[(2S)-1-[4-[(2S)-2-acetamidopentanoyl]-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: CCC[C@H](NC(C)=O)C(=O)N1CC(=O)C2C1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H41N5O5/c1-7-8-21(29-18(4)34)27(37)33-16-24(35)25-23(33)13-14-32(25)28(38)22(15-17(2)3)30-26(36)19-9-11-20(12-10-19)31(5)6/h9-12,17,21-23,25H,7-8,13-16H2,1-6H3,(H,29,34)(H,30,36)/t21-,22-,23?,25?/m0/s1
• InChIKey: YTXUUSZXPGXRNA-CLGZFQFVSA-N
• XLogP: 1.58
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2S)-2-acetamidopentanoyl]-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-[(2S)-2-acetamidopentanoyl]-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 68958337) is N-[(2S)-1-[4-[(2S)-2-acetamidopentanoyl]-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-[(2S)-2-acetamidopentanoyl]-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-[(2S)-2-acetamidopentanoyl]-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 CCC[C@H](NC(C)=O)C(=O)N1CC(=O)C2C1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[4-[(2S)-2-acetamidopentanoyl]-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 YTXUUSZXPGXRNA-CLGZFQFVSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-7-8-21(29-18(4)34)27(37)33-16-24(35)25-23(33)13-14-32(25)28(38)22(15-17(2)3)30-26(36)19-9-11-20(12-10-19)31(5)6/h9-12,17,21-23,25H,7-8,13-16H2,1-6H3,(H,29,34)(H,30,36)/t21-,22-,23?,25?/m0/s1.

What are the key properties of N-[(2S)-1-[4-[(2S)-2-acetamidopentanoyl]-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-[(2S)-2-acetamidopentanoyl]-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 527.67 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(2S)-2-acetamidopentanoyl]-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 68958337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).