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

C28H42N6O6 — CID 167275937

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

N-[2-[[2-[[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 167275937) has the molecular formula C28H42N6O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
• PubChem CID: 167275937
• Molecular Formula: C28H42N6O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.32
• IUPAC Name: N-[2-[[2-[[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
• SMILES: CCNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C)C1=O
• InChI: InChI=1S/C28H42N6O6/c1-3-30-24(36)17-29-16-22(15-21-10-6-4-7-11-21)33-26(38)19-32-25(37)18-31-23(35)12-8-5-9-13-34-27(39)14-20(2)28(34)40/h4,6-7,10-11,20,22,29H,3,5,8-9,12-19H2,1-2H3,(H,30,36)(H,31,35)(H,32,37)(H,33,38)/t20?,22-/m0/s1
• InChIKey: MYPNPZGLIUGYMT-IAXKEJLGSA-N
• XLogP: -0.37
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide (CID 167275937) is N-[2-[[2-[[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

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

The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide is CCNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C)C1=O.

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

The InChIKey is MYPNPZGLIUGYMT-IAXKEJLGSA-N. The full InChI is InChI=1S/C28H42N6O6/c1-3-30-24(36)17-29-16-22(15-21-10-6-4-7-11-21)33-26(38)19-32-25(37)18-31-23(35)12-8-5-9-13-34-27(39)14-20(2)28(34)40/h4,6-7,10-11,20,22,29H,3,5,8-9,12-19H2,1-2H3,(H,30,36)(H,31,35)(H,32,37)(H,33,38)/t20?,22-/m0/s1.

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

N-[2-[[2-[[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 558.68 g/mol, XLogP of -0.37, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 167275937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).