(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

C47H84N8O18 — CID 171782496

About (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (PubChem CID 171782496) has the molecular formula C47H84N8O18 and a molecular weight of 1049.23 g/mol. Its IUPAC name is (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
• PubChem CID: 171782496
• Molecular Formula: C47H84N8O18
• Molecular Weight: 1049.23 g/mol
• Exact Mass: 1048.59
• IUPAC Name: (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
• SMILES: CNCCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C47H84N8O18/c1-36(44(60)50-15-14-48-4)51-45(61)37(2)52-46(62)38(3)53-47(63)39(54-40(56)10-8-16-55-42(58)11-12-43(55)59)9-6-7-13-49-41(57)35-73-34-33-72-32-31-71-30-29-70-28-27-69-26-25-68-24-23-67-22-21-66-20-19-65-18-17-64-5/h11-12,36-39,48H,6-10,13-35H2,1-5H3,(H,49,57)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H,54,56)/t36-,37-,38-,39-/m0/s1
• InChIKey: UGMWAKCCEZYBNF-GTKRZRNESA-N
• XLogP: -2.89
• TPSA: 316.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 49
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.23
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (CID 171782496) is (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is CNCCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The InChIKey is UGMWAKCCEZYBNF-GTKRZRNESA-N. The full InChI is InChI=1S/C47H84N8O18/c1-36(44(60)50-15-14-48-4)51-45(61)37(2)52-46(62)38(3)53-47(63)39(54-40(56)10-8-16-55-42(58)11-12-43(55)59)9-6-7-13-49-41(57)35-73-34-33-72-32-31-71-30-29-70-28-27-69-26-25-68-24-23-67-22-21-66-20-19-65-18-17-64-5/h11-12,36-39,48H,6-10,13-35H2,1-5H3,(H,49,57)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H,54,56)/t36-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 1049.23 g/mol, XLogP of -2.89, 49 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 171782496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).