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-methyl-1-oxopentan-2-yl]carbamate

C35H47N5O6 — CID 68960159

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-methyl-1-oxopentan-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-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 68960159) has the molecular formula C35H47N5O6 and a molecular weight of 633.79 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-methyl-1-oxopentan-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-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 68960159
• Molecular Formula: C35H47N5O6
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.35
• 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-methyl-1-oxopentan-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(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C35H47N5O6/c1-22(2)18-27(36-32(42)25-12-14-26(15-13-25)38(5)6)33(43)39-17-16-29-31(39)30(41)20-40(29)34(44)28(19-23(3)4)37-35(45)46-21-24-10-8-7-9-11-24/h7-15,22-23,27-29,31H,16-21H2,1-6H3,(H,36,42)(H,37,45)/t27-,28-,29+,31?/m0/s1
• InChIKey: PPUGHIWGPDCSEW-ROYFDHBXSA-N
• XLogP: 3.62
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methyl-1-oxopentan-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-methyl-1-oxopentan-2-yl]carbamate (CID 68960159) 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-methyl-1-oxopentan-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-methyl-1-oxopentan-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-methyl-1-oxopentan-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(C)C)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-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PPUGHIWGPDCSEW-ROYFDHBXSA-N. The full InChI is InChI=1S/C35H47N5O6/c1-22(2)18-27(36-32(42)25-12-14-26(15-13-25)38(5)6)33(43)39-17-16-29-31(39)30(41)20-40(29)34(44)28(19-23(3)4)37-35(45)46-21-24-10-8-7-9-11-24/h7-15,22-23,27-29,31H,16-21H2,1-6H3,(H,36,42)(H,37,45)/t27-,28-,29+,31?/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-methyl-1-oxopentan-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-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 633.79 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 68960159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).