N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide

C35H53N7O9 — CID 163910303

About N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide

N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide (PubChem CID 163910303) has the molecular formula C35H53N7O9 and a molecular weight of 715.85 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide
• PubChem CID: 163910303
• Molecular Formula: C35H53N7O9
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.39
• IUPAC Name: N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide
• SMILES: CCC(C)(CC)C1CC(=O)N(CCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(N)=O)C1=O
• InChI: InChI=1S/C35H53N7O9/c1-4-35(3,5-2)25-19-32(48)42(34(25)50)16-11-7-10-14-28(44)38-20-30(46)39-22-31(47)41-26(18-24-12-8-6-9-13-24)33(49)40-21-29(45)37-15-17-51-23-27(36)43/h6,8-9,12-13,25-26H,4-5,7,10-11,14-23H2,1-3H3,(H2,36,43)(H,37,45)(H,38,44)(H,39,46)(H,40,49)(H,41,47)/t25?,26-/m0/s1
• InChIKey: QRMFHSXYYIWDLN-AMVUTOCUSA-N
• XLogP: -0.56
• TPSA: 235.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide?

The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide (CID 163910303) is N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide.

What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide?

The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide is CCC(C)(CC)C1CC(=O)N(CCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(N)=O)C1=O.

What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide?

The InChIKey is QRMFHSXYYIWDLN-AMVUTOCUSA-N. The full InChI is InChI=1S/C35H53N7O9/c1-4-35(3,5-2)25-19-32(48)42(34(25)50)16-11-7-10-14-28(44)38-20-30(46)39-22-31(47)41-26(18-24-12-8-6-9-13-24)33(49)40-21-29(45)37-15-17-51-23-27(36)43/h6,8-9,12-13,25-26H,4-5,7,10-11,14-23H2,1-3H3,(H2,36,43)(H,37,45)(H,38,44)(H,39,46)(H,40,49)(H,41,47)/t25?,26-/m0/s1.

What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide?

N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide has a molecular weight of 715.85 g/mol, XLogP of -0.56, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 163910303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).