[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

C36H61N5O10 — CID 174259287

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 174259287) has the molecular formula C36H61N5O10 and a molecular weight of 723.91 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 174259287
• Molecular Formula: C36H61N5O10
• Molecular Weight: 723.91 g/mol
• Exact Mass: 723.44
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)CCOCCOCCOCCOCCN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C36H61N5O10/c1-25(2)31(42)13-16-47-18-20-49-22-23-50-21-19-48-17-15-38-32(26(3)4)34(44)41-30(8-7-14-39-36(37)46)33(43)40-29-11-9-28(10-12-29)24-51-35(45)27(5)6/h9-12,25-27,30,32,38H,7-8,13-24H2,1-6H3,(H,40,43)(H,41,44)(H3,37,39,46)/t30-,32-/m0/s1
• InChIKey: KUSWYGXZKGIEHC-CDZUIXILSA-N
• XLogP: 2.55
• TPSA: 205.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.91
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 174259287) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)CCOCCOCCOCCOCCN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is KUSWYGXZKGIEHC-CDZUIXILSA-N. The full InChI is InChI=1S/C36H61N5O10/c1-25(2)31(42)13-16-47-18-20-49-22-23-50-21-19-48-17-15-38-32(26(3)4)34(44)41-30(8-7-14-39-36(37)46)33(43)40-29-11-9-28(10-12-29)24-51-35(45)27(5)6/h9-12,25-27,30,32,38H,7-8,13-24H2,1-6H3,(H,40,43)(H,41,44)(H3,37,39,46)/t30-,32-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 723.91 g/mol, XLogP of 2.55, 29 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 174259287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).