(4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C27H37N3O8 — CID 59880373

About (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

(4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 59880373) has the molecular formula C27H37N3O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

• Compound Name: (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
• PubChem CID: 59880373
• Molecular Formula: C27H37N3O8
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
• SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCC(=O)C(=O)C(C)(C)N=O)C(=O)N1C(C(O)O)CC2CCCC21
• InChI: InChI=1S/C27H37N3O8/c1-16(24(33)30-20-11-7-10-18(20)14-21(30)25(34)35)28-19(13-12-17-8-5-4-6-9-17)26(36)38-15-22(31)23(32)27(2,3)29-37/h4-6,8-9,16,18-21,25,28,34-35H,7,10-15H2,1-3H3/t16-,18?,19-,20?,21?/m0/s1
• InChIKey: SVLZKSPAMNKWBP-JFTNXMGPSA-N
• XLogP: 1.27
• TPSA: 162.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The IUPAC name of (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 59880373) is (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

What is the SMILES notation for (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The canonical SMILES for (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCC(=O)C(=O)C(C)(C)N=O)C(=O)N1C(C(O)O)CC2CCCC21.

What is the InChIKey of (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The InChIKey is SVLZKSPAMNKWBP-JFTNXMGPSA-N. The full InChI is InChI=1S/C27H37N3O8/c1-16(24(33)30-20-11-7-10-18(20)14-21(30)25(34)35)28-19(13-12-17-8-5-4-6-9-17)26(36)38-15-22(31)23(32)27(2,3)29-37/h4-6,8-9,16,18-21,25,28,34-35H,7,10-15H2,1-3H3/t16-,18?,19-,20?,21?/m0/s1.

What are the key properties of (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

(4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 531.61 g/mol, XLogP of 1.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 59880373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).