(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide

C23H28N6O7 — CID 171536017

About (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide (PubChem CID 171536017) has the molecular formula C23H28N6O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 171536017
• Molecular Formula: C23H28N6O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide
• SMILES: CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C23H28N6O7/c1-2-24-17(30)12-27-23(36)16(10-15-6-4-3-5-7-15)28-19(32)13-25-18(31)11-26-20(33)14-29-21(34)8-9-22(29)35/h3-9,16H,2,10-14H2,1H3,(H,24,30)(H,25,31)(H,26,33)(H,27,36)(H,28,32)/t16-/m0/s1
• InChIKey: IKGSIBFMRBIIAP-INIZCTEOSA-N
• XLogP: -2.88
• TPSA: 182.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide (CID 171536017) is (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide is CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is IKGSIBFMRBIIAP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N6O7/c1-2-24-17(30)12-27-23(36)16(10-15-6-4-3-5-7-15)28-19(32)13-25-18(31)11-26-20(33)14-29-21(34)8-9-22(29)35/h3-9,16H,2,10-14H2,1H3,(H,24,30)(H,25,31)(H,26,33)(H,27,36)(H,28,32)/t16-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 500.51 g/mol, XLogP of -2.88, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 171536017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).