(2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid

C40H64N8O16 — CID 143937280

About (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid

(2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid (PubChem CID 143937280) has the molecular formula C40H64N8O16 and a molecular weight of 912.99 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
• PubChem CID: 143937280
• Molecular Formula: C40H64N8O16
• Molecular Weight: 912.99 g/mol
• Exact Mass: 912.44
• IUPAC Name: (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
• SMILES: CCCNc1ccc(C(=O)NCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NC)C(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C40H64N8O16/c1-3-14-42-28-6-4-27(5-7-28)37(54)46-16-15-43-35(52)25-63-23-21-61-20-18-45-33(50)12-9-30(39(57)58)47-34(51)13-10-31(40(59)60)48-36(53)26-64-24-22-62-19-17-44-32(49)11-8-29(41-2)38(55)56/h4-7,29-31,41-42H,3,8-26H2,1-2H3,(H,43,52)(H,44,49)(H,45,50)(H,46,54)(H,47,51)(H,48,53)(H,55,56)(H,57,58)(H,59,60)/t29-,30?,31-/m0/s1
• InChIKey: ZCPZNABVDYHYPT-GAVYTZHXSA-N
• XLogP: -2.19
• TPSA: 347.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.99
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid (CID 143937280) is (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid is CCCNc1ccc(C(=O)NCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NC)C(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

The InChIKey is ZCPZNABVDYHYPT-GAVYTZHXSA-N. The full InChI is InChI=1S/C40H64N8O16/c1-3-14-42-28-6-4-27(5-7-28)37(54)46-16-15-43-35(52)25-63-23-21-61-20-18-45-33(50)12-9-30(39(57)58)47-34(51)13-10-31(40(59)60)48-36(53)26-64-24-22-62-19-17-44-32(49)11-8-29(41-2)38(55)56/h4-7,29-31,41-42H,3,8-26H2,1-2H3,(H,43,52)(H,44,49)(H,45,50)(H,46,54)(H,47,51)(H,48,53)(H,55,56)(H,57,58)(H,59,60)/t29-,30?,31-/m0/s1.

What are the key properties of (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

(2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid has a molecular weight of 912.99 g/mol, XLogP of -2.19, 38 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 143937280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).