ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate

C25H33N5O7 — CID 167473261

About ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate

ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate (PubChem CID 167473261) has the molecular formula C25H33N5O7 and a molecular weight of 515.57 g/mol. Its IUPAC name is ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate
• PubChem CID: 167473261
• Molecular Formula: C25H33N5O7
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.24
• IUPAC Name: ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate
• SMILES: CCOC(=O)/C=C/C(=O)N(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C25H33N5O7/c1-5-37-23(33)10-9-22(32)30(12-11-21(26)31)29-25(35)18(13-15(2)3)28-24(34)19-14-16-17(27-19)7-6-8-20(16)36-4/h6-10,14-15,18,27H,5,11-13H2,1-4H3,(H2,26,31)(H,28,34)(H,29,35)/b10-9+/t18-/m0/s1
• InChIKey: SHWKBPUTNURLLW-BBVFFXRHSA-N
• XLogP: 1.18
• TPSA: 172.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate?

The IUPAC name of ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate (CID 167473261) is ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate.

What is the SMILES notation for ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate?

The canonical SMILES for ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.

What is the InChIKey of ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate?

The InChIKey is SHWKBPUTNURLLW-BBVFFXRHSA-N. The full InChI is InChI=1S/C25H33N5O7/c1-5-37-23(33)10-9-22(32)30(12-11-21(26)31)29-25(35)18(13-15(2)3)28-24(34)19-14-16-17(27-19)7-6-8-20(16)36-4/h6-10,14-15,18,27H,5,11-13H2,1-4H3,(H2,26,31)(H,28,34)(H,29,35)/b10-9+/t18-/m0/s1.

What are the key properties of ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate?

ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate has a molecular weight of 515.57 g/mol, XLogP of 1.18, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 167473261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).