N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide

C34H39N3O4 — CID 58640294

About N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide (PubChem CID 58640294) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
• PubChem CID: 58640294
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C34H39N3O4/c1-21(2)18-27(35-31(39)23-12-14-26(15-13-23)34(3,4)5)33(41)36-17-16-28-30(36)29(38)20-37(28)32(40)25-11-10-22-8-6-7-9-24(22)19-25/h6-15,19,21,27-28,30H,16-18,20H2,1-5H3,(H,35,39)/t27-,28+,30-/m0/s1
• InChIKey: MABDVCIIEBKCOV-LXQNXJGFSA-N
• XLogP: 4.98
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?

The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide (CID 58640294) is N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?

The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide is CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?

The InChIKey is MABDVCIIEBKCOV-LXQNXJGFSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-21(2)18-27(35-31(39)23-12-14-26(15-13-23)34(3,4)5)33(41)36-17-16-28-30(36)29(38)20-37(28)32(40)25-11-10-22-8-6-7-9-24(22)19-25/h6-15,19,21,27-28,30H,16-18,20H2,1-5H3,(H,35,39)/t27-,28+,30-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?

N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide has a molecular weight of 553.70 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 58640294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).