benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C36H52N8O6 — CID 127031720

About benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 127031720) has the molecular formula C36H52N8O6 and a molecular weight of 692.86 g/mol. Its IUPAC name is benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 127031720
• Molecular Formula: C36H52N8O6
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.40
• IUPAC Name: benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC/N=C(\N)NC#N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C36H52N8O6/c1-24(2)20-29(30(45)21-31(46)39-19-17-26-12-7-5-8-13-26)42-34(48)32(25(3)4)44-33(47)28(16-11-18-40-35(38)41-23-37)43-36(49)50-22-27-14-9-6-10-15-27/h5-10,12-15,24-25,28-30,32,45H,11,16-22H2,1-4H3,(H,39,46)(H,42,48)(H,43,49)(H,44,47)(H3,38,40,41)/t28-,29-,30-,32-/m0/s1
• InChIKey: ZWUIVFDPLUOUDV-GKCWTWCASA-N
• XLogP: 2.23
• TPSA: 220.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 127031720) is benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC/N=C(\N)NC#N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is ZWUIVFDPLUOUDV-GKCWTWCASA-N. The full InChI is InChI=1S/C36H52N8O6/c1-24(2)20-29(30(45)21-31(46)39-19-17-26-12-7-5-8-13-26)42-34(48)32(25(3)4)44-33(47)28(16-11-18-40-35(38)41-23-37)43-36(49)50-22-27-14-9-6-10-15-27/h5-10,12-15,24-25,28-30,32,45H,11,16-22H2,1-4H3,(H,39,46)(H,42,48)(H,43,49)(H,44,47)(H3,38,40,41)/t28-,29-,30-,32-/m0/s1.

What are the key properties of benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 692.86 g/mol, XLogP of 2.23, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 127031720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).