[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate

C41H66N8O14 — CID 178159552

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate (PubChem CID 178159552) has the molecular formula C41H66N8O14 and a molecular weight of 895.02 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate
• PubChem CID: 178159552
• Molecular Formula: C41H66N8O14
• Molecular Weight: 895.02 g/mol
• Exact Mass: 894.47
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCNCCOCCO)cc1
• InChI: InChI=1S/C41H66N8O14/c1-30(2)37(47-34(51)12-19-58-23-25-61-27-28-62-26-24-60-21-17-49-35(52)10-11-36(49)53)39(55)46-33(5-4-13-44-40(42)56)38(54)45-32-8-6-31(7-9-32)29-63-41(57)48(3)16-14-43-15-20-59-22-18-50/h6-11,30,33,37,43,50H,4-5,12-29H2,1-3H3,(H,45,54)(H,46,55)(H,47,51)(H3,42,44,56)/t33-,37-/m0/s1
• InChIKey: JIOSOBWECUQZNM-WNOXWKSXSA-N
• XLogP: -0.75
• TPSA: 287.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.02
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate (CID 178159552) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCNCCOCCO)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate?

The InChIKey is JIOSOBWECUQZNM-WNOXWKSXSA-N. The full InChI is InChI=1S/C41H66N8O14/c1-30(2)37(47-34(51)12-19-58-23-25-61-27-28-62-26-24-60-21-17-49-35(52)10-11-36(49)53)39(55)46-33(5-4-13-44-40(42)56)38(54)45-32-8-6-31(7-9-32)29-63-41(57)48(3)16-14-43-15-20-59-22-18-50/h6-11,30,33,37,43,50H,4-5,12-29H2,1-3H3,(H,45,54)(H,46,55)(H,47,51)(H3,42,44,56)/t33-,37-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate has a molecular weight of 895.02 g/mol, XLogP of -0.75, 35 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 178159552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).