[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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate

C45H74N8O16 — CID 178159559

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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate (PubChem CID 178159559) has the molecular formula C45H74N8O16 and a molecular weight of 983.13 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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate
• PubChem CID: 178159559
• Molecular Formula: C45H74N8O16
• Molecular Weight: 983.13 g/mol
• Exact Mass: 982.52
• 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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]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)CCNCCOCCOCCOCCO)cc1
• InChI: InChI=1S/C45H74N8O16/c1-34(2)41(51-38(55)12-19-62-23-27-66-31-32-68-29-25-64-21-17-53-39(56)10-11-40(53)57)43(59)50-37(5-4-13-48-44(46)60)42(58)49-36-8-6-35(7-9-36)33-69-45(61)52(3)16-14-47-15-20-63-24-28-67-30-26-65-22-18-54/h6-11,34,37,41,47,54H,4-5,12-33H2,1-3H3,(H,49,58)(H,50,59)(H,51,55)(H3,46,48,60)/t37-,41-/m0/s1
• InChIKey: UTCBMNUIMCRYGA-IOPIWRGFSA-N
• XLogP: -0.72
• TPSA: 306.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.13
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate (CID 178159559) 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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]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)CCNCCOCCOCCOCCO)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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate?

The InChIKey is UTCBMNUIMCRYGA-IOPIWRGFSA-N. The full InChI is InChI=1S/C45H74N8O16/c1-34(2)41(51-38(55)12-19-62-23-27-66-31-32-68-29-25-64-21-17-53-39(56)10-11-40(53)57)43(59)50-37(5-4-13-48-44(46)60)42(58)49-36-8-6-35(7-9-36)33-69-45(61)52(3)16-14-47-15-20-63-24-28-67-30-26-65-22-18-54/h6-11,34,37,41,47,54H,4-5,12-33H2,1-3H3,(H,49,58)(H,50,59)(H,51,55)(H3,46,48,60)/t37-,41-/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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate has a molecular weight of 983.13 g/mol, XLogP of -0.72, 41 rotatable bonds, 7 hydrogen bond donors, and 17 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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 178159559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).