(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide

C29H42N4O3 — CID 58446203

About (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide

(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide (PubChem CID 58446203) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide
• PubChem CID: 58446203
• Molecular Formula: C29H42N4O3
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.33
• IUPAC Name: (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H](COC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1
• InChI: InChI=1S/C29H42N4O3/c1-5-19(3)28(34)31-25(17-36-4)29(35)32-13-12-26-27(32)23(16-33(26)20-8-6-7-9-20)22-15-30-24-14-18(2)10-11-21(22)24/h10-11,14-15,19-20,23,25-27,30H,5-9,12-13,16-17H2,1-4H3,(H,31,34)/t19-,23-,25+,26-,27-/m1/s1
• InChIKey: XUHIQSCZLOGHJE-JUQDJKQWSA-N
• XLogP: 3.96
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide (CID 58446203) is (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@@H](COC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1.

What is the InChIKey of (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide?

The InChIKey is XUHIQSCZLOGHJE-JUQDJKQWSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-5-19(3)28(34)31-25(17-36-4)29(35)32-13-12-26-27(32)23(16-33(26)20-8-6-7-9-20)22-15-30-24-14-18(2)10-11-21(22)24/h10-11,14-15,19-20,23,25-27,30H,5-9,12-13,16-17H2,1-4H3,(H,31,34)/t19-,23-,25+,26-,27-/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide?

(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide has a molecular weight of 494.68 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 58446203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).