[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate

C84H115N17O22 — CID 162489462

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate (PubChem CID 162489462) has the molecular formula C84H115N17O22 and a molecular weight of 1714.94 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 162489462
• Molecular Formula: C84H115N17O22
• Molecular Weight: 1714.94 g/mol
• Exact Mass: 1713.84
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC[C@@H]1C(=O)N(C)c2ncc(Nc3ccc(C(=O)NC4CCN(CCOCCN(CC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C84H115N17O22/c1-6-65-82(112)96(4)75-76(101(65)59-11-7-8-12-59)93-68(50-87-75)90-63-21-18-56(49-67(63)115-5)77(107)88-58-26-30-97(31-27-58)32-36-117-37-33-98(52-71(104)91-62-14-9-13-60-61(62)51-100(81(60)111)66-22-23-69(102)95-79(66)109)84(114)123-53-55-16-19-57(20-17-55)89-78(108)64(15-10-29-86-83(85)113)92-80(110)74(54(2)3)94-70(103)28-35-116-39-41-119-43-45-121-47-48-122-46-44-120-42-40-118-38-34-99-72(105)24-25-73(99)106/h9,13-14,16-21,24-25,49-50,54,58-59,64-66,74H,6-8,10-12,15,22-23,26-48,51-53H2,1-5H3,(H,88,107)(H,89,108)(H,90,93)(H,91,104)(H,92,110)(H,94,103)(H3,85,86,113)(H,95,102,109)/t64-,65+,66?,74-/m0/s1
• InChIKey: GMGSOIWVDHHKOD-OFUBIHAFSA-N
• XLogP: 3.41
• TPSA: 472.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 50
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.94
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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 [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate (CID 162489462) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate is CC[C@@H]1C(=O)N(C)c2ncc(Nc3ccc(C(=O)NC4CCN(CCOCCN(CC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is GMGSOIWVDHHKOD-OFUBIHAFSA-N. The full InChI is InChI=1S/C84H115N17O22/c1-6-65-82(112)96(4)75-76(101(65)59-11-7-8-12-59)93-68(50-87-75)90-63-21-18-56(49-67(63)115-5)77(107)88-58-26-30-97(31-27-58)32-36-117-37-33-98(52-71(104)91-62-14-9-13-60-61(62)51-100(81(60)111)66-22-23-69(102)95-79(66)109)84(114)123-53-55-16-19-57(20-17-55)89-78(108)64(15-10-29-86-83(85)113)92-80(110)74(54(2)3)94-70(103)28-35-116-39-41-119-43-45-121-47-48-122-46-44-120-42-40-118-38-34-99-72(105)24-25-73(99)106/h9,13-14,16-21,24-25,49-50,54,58-59,64-66,74H,6-8,10-12,15,22-23,26-48,51-53H2,1-5H3,(H,88,107)(H,89,108)(H,90,93)(H,91,104)(H,92,110)(H,94,103)(H3,85,86,113)(H,95,102,109)/t64-,65+,66?,74-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 1714.94 g/mol, XLogP of 3.41, 50 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[4-[[4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrazino[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 162489462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).