(2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate

C48H64N4O7 — CID 157371224

About (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate

(2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate (PubChem CID 157371224) has the molecular formula C48H64N4O7 and a molecular weight of 809.06 g/mol. Its IUPAC name is (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate.

Molecular Properties

• Compound Name: (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate
• PubChem CID: 157371224
• Molecular Formula: C48H64N4O7
• Molecular Weight: 809.06 g/mol
• Exact Mass: 808.48
• IUPAC Name: (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate
• SMILES: Cc1cc(N2CCNCC2)ccc1OC(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C48H64N4O7/c1-32(2)25-40(42(53)29-38(28-36-15-11-8-12-16-36)47(57)51-41(26-33(3)4)45(55)48(6)31-58-48)50-46(56)37(18-17-35-13-9-7-10-14-35)30-44(54)59-43-20-19-39(27-34(43)5)52-23-21-49-22-24-52/h7-16,19-20,27,32-33,37-38,40-41,49H,17-18,21-26,28-31H2,1-6H3,(H,50,56)(H,51,57)/t37-,38-,40+,41+,48-/m1/s1
• InChIKey: MYSSDLRLKKXPFP-WUIIBQQBSA-N
• XLogP: 6.19
• TPSA: 146.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.06
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate?

The IUPAC name of (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate (CID 157371224) is (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate.

What is the SMILES notation for (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate?

The canonical SMILES for (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate is Cc1cc(N2CCNCC2)ccc1OC(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate?

The InChIKey is MYSSDLRLKKXPFP-WUIIBQQBSA-N. The full InChI is InChI=1S/C48H64N4O7/c1-32(2)25-40(42(53)29-38(28-36-15-11-8-12-16-36)47(57)51-41(26-33(3)4)45(55)48(6)31-58-48)50-46(56)37(18-17-35-13-9-7-10-14-35)30-44(54)59-43-20-19-39(27-34(43)5)52-23-21-49-22-24-52/h7-16,19-20,27,32-33,37-38,40-41,49H,17-18,21-26,28-31H2,1-6H3,(H,50,56)(H,51,57)/t37-,38-,40+,41+,48-/m1/s1.

What are the key properties of (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate?

(2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate has a molecular weight of 809.06 g/mol, XLogP of 6.19, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-4-piperazin-1-ylphenyl) (3R)-3-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-phenylpentanoate is sourced from PubChem (CID 157371224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).