N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide

C48H55N7O11 — CID 171502913

About N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide

N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide (PubChem CID 171502913) has the molecular formula C48H55N7O11 and a molecular weight of 906.01 g/mol. Its IUPAC name is N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide.

Molecular Properties

• Compound Name: N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
• PubChem CID: 171502913
• Molecular Formula: C48H55N7O11
• Molecular Weight: 906.01 g/mol
• Exact Mass: 905.40
• IUPAC Name: N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCCCCCCCCC(=O)Nc4cccn([C@@H](CC5CC5)C(=O)N[C@@H](C[C@@H]5CCNC5=O)C(=O)C(=O)NCc5ccccc5)c4=O)c3C2=O)C(=O)N1
• InChI: InChI=1S/C48H55N7O11/c56-38(17-8-3-1-2-4-9-25-66-37-16-10-14-32-40(37)48(65)55(46(32)63)35-20-21-39(57)53-43(35)60)51-33-15-11-24-54(47(33)64)36(26-29-18-19-29)44(61)52-34(27-31-22-23-49-42(31)59)41(58)45(62)50-28-30-12-6-5-7-13-30/h5-7,10-16,24,29,31,34-36H,1-4,8-9,17-23,25-28H2,(H,49,59)(H,50,62)(H,51,56)(H,52,61)(H,53,57,60)/t31-,34-,35?,36-/m0/s1
• InChIKey: WJYGSDFCKVLNMJ-DLMFZCGYSA-N
• XLogP: 3.24
• TPSA: 248.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.01
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The IUPAC name of N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide (CID 171502913) is N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide.

What is the SMILES notation for N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The canonical SMILES for N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide is O=C1CCC(N2C(=O)c3cccc(OCCCCCCCCC(=O)Nc4cccn([C@@H](CC5CC5)C(=O)N[C@@H](C[C@@H]5CCNC5=O)C(=O)C(=O)NCc5ccccc5)c4=O)c3C2=O)C(=O)N1.

What is the InChIKey of N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The InChIKey is WJYGSDFCKVLNMJ-DLMFZCGYSA-N. The full InChI is InChI=1S/C48H55N7O11/c56-38(17-8-3-1-2-4-9-25-66-37-16-10-14-32-40(37)48(65)55(46(32)63)35-20-21-39(57)53-43(35)60)51-33-15-11-24-54(47(33)64)36(26-29-18-19-29)44(61)52-34(27-31-22-23-49-42(31)59)41(58)45(62)50-28-30-12-6-5-7-13-30/h5-7,10-16,24,29,31,34-36H,1-4,8-9,17-23,25-28H2,(H,49,59)(H,50,62)(H,51,56)(H,52,61)(H,53,57,60)/t31-,34-,35?,36-/m0/s1.

What are the key properties of N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide has a molecular weight of 906.01 g/mol, XLogP of 3.24, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide is sourced from PubChem (CID 171502913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).