[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate

C46H58N4O7 — CID 155535180

About [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate

[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate (PubChem CID 155535180) has the molecular formula C46H58N4O7 and a molecular weight of 778.99 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate
• PubChem CID: 155535180
• Molecular Formula: C46H58N4O7
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.43
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate
• SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C46H58N4O7/c1-31(2)25-37(48-45(54)41(26-32(3)4)57-46(55)39(49(5)6)29-35-21-15-10-16-22-35)44(53)47-36(27-33-17-11-8-12-18-33)23-24-42(51)50-38(40(56-7)30-43(50)52)28-34-19-13-9-14-20-34/h8-24,30-32,36-39,41H,25-29H2,1-7H3,(H,47,53)(H,48,54)/b24-23+/t36-,37+,38+,39+,41+/m1/s1
• InChIKey: BHJRNQHHESSIHC-IAQBJXCMSA-N
• XLogP: 5.44
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate (CID 155535180) is [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate is COC1=CC(=O)N(C(=O)/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1Cc1ccccc1.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate?

The InChIKey is BHJRNQHHESSIHC-IAQBJXCMSA-N. The full InChI is InChI=1S/C46H58N4O7/c1-31(2)25-37(48-45(54)41(26-32(3)4)57-46(55)39(49(5)6)29-35-21-15-10-16-22-35)44(53)47-36(27-33-17-11-8-12-18-33)23-24-42(51)50-38(40(56-7)30-43(50)52)28-34-19-13-9-14-20-34/h8-24,30-32,36-39,41H,25-29H2,1-7H3,(H,47,53)(H,48,54)/b24-23+/t36-,37+,38+,39+,41+/m1/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate?

[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate has a molecular weight of 778.99 g/mol, XLogP of 5.44, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate is sourced from PubChem (CID 155535180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).