benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate

C33H42N6O7 — CID 142850729

About benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate (PubChem CID 142850729) has the molecular formula C33H42N6O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 142850729
• Molecular Formula: C33H42N6O7
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.31
• IUPAC Name: benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2C1C(=O)CN2C(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H42N6O7/c1-20(2)16-24(35-30(42)22-10-12-23(13-11-22)37(3)4)31(43)38-15-14-26-29(38)27(40)18-39(26)32(44)25(17-28(34)41)36-33(45)46-19-21-8-6-5-7-9-21/h5-13,20,24-26,29H,14-19H2,1-4H3,(H2,34,41)(H,35,42)(H,36,45)/t24-,25-,26+,29?/m0/s1
• InChIKey: ADAWGIORHCZMER-QUQHZKFTSA-N
• XLogP: 1.45
• TPSA: 171.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate (CID 142850729) is benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2C1C(=O)CN2C(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is ADAWGIORHCZMER-QUQHZKFTSA-N. The full InChI is InChI=1S/C33H42N6O7/c1-20(2)16-24(35-30(42)22-10-12-23(13-11-22)37(3)4)31(43)38-15-14-26-29(38)27(40)18-39(26)32(44)25(17-28(34)41)36-33(45)46-19-21-8-6-5-7-9-21/h5-13,20,24-26,29H,14-19H2,1-4H3,(H2,34,41)(H,35,42)(H,36,45)/t24-,25-,26+,29?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 634.73 g/mol, XLogP of 1.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 142850729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).