(2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

C31H46N6O8 — CID 88538642

About (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

(2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (PubChem CID 88538642) has the molecular formula C31H46N6O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
• PubChem CID: 88538642
• Molecular Formula: C31H46N6O8
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.34
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
• SMILES: CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1
• InChI: InChI=1S/C31H46N6O8/c1-4-21-13-15-22(16-14-21)34-29(42)23(10-9-19-33-31(32)44)35-30(43)28(20(2)3)36-24(38)11-7-5-6-8-12-27(41)45-37-25(39)17-18-26(37)40/h13-16,20,23,28H,4-12,17-19H2,1-3H3,(H,34,42)(H,35,43)(H,36,38)(H3,32,33,44)/t23-,28-/m0/s1
• InChIKey: WAMVSQHGSSWZOT-FIPFOOKPSA-N
• XLogP: 2.21
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (CID 88538642) is (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The InChIKey is WAMVSQHGSSWZOT-FIPFOOKPSA-N. The full InChI is InChI=1S/C31H46N6O8/c1-4-21-13-15-22(16-14-21)34-29(42)23(10-9-19-33-31(32)44)35-30(43)28(20(2)3)36-24(38)11-7-5-6-8-12-27(41)45-37-25(39)17-18-26(37)40/h13-16,20,23,28H,4-12,17-19H2,1-3H3,(H,34,42)(H,35,43)(H,36,38)(H3,32,33,44)/t23-,28-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

(2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate has a molecular weight of 630.74 g/mol, XLogP of 2.21, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 88538642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).