benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate

C35H52N10O8 — CID 132543817

About benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate

benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate (PubChem CID 132543817) has the molecular formula C35H52N10O8 and a molecular weight of 740.86 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate
• PubChem CID: 132543817
• Molecular Formula: C35H52N10O8
• Molecular Weight: 740.86 g/mol
• Exact Mass: 740.40
• IUPAC Name: benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NN
• InChI: InChI=1S/C35H52N10O8/c1-20(2)16-25(36)31(49)44-27(17-22-11-13-24(46)14-12-22)33(51)42-26(10-7-15-40-35(37)38)32(50)41-21(3)30(48)43-28(34(52)45-39)18-29(47)53-19-23-8-5-4-6-9-23/h4-6,8-9,11-14,20-21,25-28,46H,7,10,15-19,36,39H2,1-3H3,(H,41,50)(H,42,51)(H,43,48)(H,44,49)(H,45,52)(H4,37,38,40)/t21-,25-,26-,27-,28-/m0/s1
• InChIKey: LDOBLKOZDKOSDD-OZDPOCAXSA-N
• XLogP: -1.56
• TPSA: 308.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.86
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate?

The IUPAC name of benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate (CID 132543817) is benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate.

What is the SMILES notation for benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate?

The canonical SMILES for benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NN.

What is the InChIKey of benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate?

The InChIKey is LDOBLKOZDKOSDD-OZDPOCAXSA-N. The full InChI is InChI=1S/C35H52N10O8/c1-20(2)16-25(36)31(49)44-27(17-22-11-13-24(46)14-12-22)33(51)42-26(10-7-15-40-35(37)38)32(50)41-21(3)30(48)43-28(34(52)45-39)18-29(47)53-19-23-8-5-4-6-9-23/h4-6,8-9,11-14,20-21,25-28,46H,7,10,15-19,36,39H2,1-3H3,(H,41,50)(H,42,51)(H,43,48)(H,44,49)(H,45,52)(H4,37,38,40)/t21-,25-,26-,27-,28-/m0/s1.

What are the key properties of benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate?

benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate has a molecular weight of 740.86 g/mol, XLogP of -1.56, 21 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate is sourced from PubChem (CID 132543817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).