2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid

C39H63N9O16 — CID 143937243

About 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid

2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 143937243) has the molecular formula C39H63N9O16 and a molecular weight of 913.98 g/mol. Its IUPAC name is 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
• PubChem CID: 143937243
• Molecular Formula: C39H63N9O16
• Molecular Weight: 913.98 g/mol
• Exact Mass: 913.44
• IUPAC Name: 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
• SMILES: CCCNc1ccc(C(=O)NCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NN)C(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C39H63N9O16/c1-2-13-41-27-5-3-26(4-6-27)36(54)45-15-14-42-34(52)24-63-22-20-61-18-16-43-31(49)10-7-28(37(55)56)46-33(51)12-8-29(38(57)58)47-35(53)25-64-23-21-62-19-17-44-32(50)11-9-30(48-40)39(59)60/h3-6,28-30,41,48H,2,7-25,40H2,1H3,(H,42,52)(H,43,49)(H,44,50)(H,45,54)(H,46,51)(H,47,53)(H,55,56)(H,57,58)(H,59,60)/t28?,29-,30-/m0/s1
• InChIKey: ICGPBDSCGRXYQU-WYMOGZRNSA-N
• XLogP: -2.95
• TPSA: 373.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.98
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?

The IUPAC name of 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid (CID 143937243) is 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid.

What is the SMILES notation for 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?

The canonical SMILES for 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid is CCCNc1ccc(C(=O)NCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NN)C(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?

The InChIKey is ICGPBDSCGRXYQU-WYMOGZRNSA-N. The full InChI is InChI=1S/C39H63N9O16/c1-2-13-41-27-5-3-26(4-6-27)36(54)45-15-14-42-34(52)24-63-22-20-61-18-16-43-31(49)10-7-28(37(55)56)46-33(51)12-8-29(38(57)58)47-35(53)25-64-23-21-62-19-17-44-32(50)11-9-30(48-40)39(59)60/h3-6,28-30,41,48H,2,7-25,40H2,1H3,(H,42,52)(H,43,49)(H,44,50)(H,45,54)(H,46,51)(H,47,53)(H,55,56)(H,57,58)(H,59,60)/t28?,29-,30-/m0/s1.

What are the key properties of 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?

2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 913.98 g/mol, XLogP of -2.95, 38 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 143937243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).