benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C35H51N7O5 — CID 11541961

About benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 11541961) has the molecular formula C35H51N7O5 and a molecular weight of 649.84 g/mol. Its IUPAC name is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 11541961
• Molecular Formula: C35H51N7O5
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.40
• IUPAC Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N1CC(CCc2ccccc2)NC(=O)C1C(C)C
• InChI: InChI=1S/C35H51N7O5/c1-23(2)20-29(33(45)42-21-27(39-32(44)30(42)24(3)4)18-17-25-12-7-5-8-13-25)40-31(43)28(16-11-19-38-34(36)37)41-35(46)47-22-26-14-9-6-10-15-26/h5-10,12-15,23-24,27-30H,11,16-22H2,1-4H3,(H,39,44)(H,40,43)(H,41,46)(H4,36,37,38)/t27?,28-,29-,30?/m0/s1
• InChIKey: ZJHZKJLEZWBIIW-WKWNBGBUSA-N
• XLogP: 2.85
• TPSA: 181.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 11541961) is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N1CC(CCc2ccccc2)NC(=O)C1C(C)C.

What is the InChIKey of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is ZJHZKJLEZWBIIW-WKWNBGBUSA-N. The full InChI is InChI=1S/C35H51N7O5/c1-23(2)20-29(33(45)42-21-27(39-32(44)30(42)24(3)4)18-17-25-12-7-5-8-13-25)40-31(43)28(16-11-19-38-34(36)37)41-35(46)47-22-26-14-9-6-10-15-26/h5-10,12-15,23-24,27-30H,11,16-22H2,1-4H3,(H,39,44)(H,40,43)(H,41,46)(H4,36,37,38)/t27?,28-,29-,30?/m0/s1.

What are the key properties of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 649.84 g/mol, XLogP of 2.85, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11541961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).