[(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride

C38H56ClN8O7+ — CID 140532350

About [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride

[(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride (PubChem CID 140532350) has the molecular formula C38H56ClN8O7+ and a molecular weight of 772.37 g/mol. Its IUPAC name is [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride.

Molecular Properties

• Compound Name: [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride
• PubChem CID: 140532350
• Molecular Formula: C38H56ClN8O7+
• Molecular Weight: 772.37 g/mol
• Exact Mass: 771.40
• IUPAC Name: [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride
• SMILES: C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)cc1.[Cl-]
• InChI: InChI=1S/C38H54N8O7.ClH/c1-4-12-32(37(51)53-25-28-13-7-6-8-14-28)46-35(49)31(16-11-22-42-38(40)41)44-34(48)30(15-9-10-21-39)45-36(50)33(43-26(3)47)24-27-17-19-29(20-18-27)52-23-5-2;/h4-8,13-14,17-20,30-33H,1-2,9-12,15-16,21-25,39H2,3H3,(H,43,47)(H,44,48)(H,45,50)(H,46,49)(H4,40,41,42);1H/p+1/t30-,31-,32+,33+;/m1./s1
• InChIKey: SDTSYDVXXDCWNO-NOQUNLEDSA-O
• XLogP: -4.38
• TPSA: 245.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.37
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride?

The IUPAC name of [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride (CID 140532350) is [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride.

What is the SMILES notation for [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride?

The canonical SMILES for [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)cc1.[Cl-].

What is the InChIKey of [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride?

The InChIKey is SDTSYDVXXDCWNO-NOQUNLEDSA-O. The full InChI is InChI=1S/C38H54N8O7.ClH/c1-4-12-32(37(51)53-25-28-13-7-6-8-14-28)46-35(49)31(16-11-22-42-38(40)41)44-34(48)30(15-9-10-21-39)45-36(50)33(43-26(3)47)24-27-17-19-29(20-18-27)52-23-5-2;/h4-8,13-14,17-20,30-33H,1-2,9-12,15-16,21-25,39H2,3H3,(H,43,47)(H,44,48)(H,45,50)(H,46,49)(H4,40,41,42);1H/p+1/t30-,31-,32+,33+;/m1./s1.

What are the key properties of [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride?

[(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride has a molecular weight of 772.37 g/mol, XLogP of -4.38, 25 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 140532350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).