N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide

C33H46N8O5 — CID 142088713

About N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide

N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide (PubChem CID 142088713) has the molecular formula C33H46N8O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide
• PubChem CID: 142088713
• Molecular Formula: C33H46N8O5
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.36
• IUPAC Name: N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide
• SMILES: CC1(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(N)=O)CCC(c2ccccc2)CC1
• InChI: InChI=1S/C33H46N8O5/c1-33(16-14-24(15-17-33)23-11-6-3-7-12-23)31(46)41-26(19-22-9-4-2-5-10-22)30(45)40-25(13-8-18-37-32(35)36)29(44)39-21-28(43)38-20-27(34)42/h2-7,9-12,24-26H,8,13-21H2,1H3,(H2,34,42)(H,38,43)(H,39,44)(H,40,45)(H,41,46)(H4,35,36,37)
• InChIKey: LGDBKQLPYAWYRS-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 223.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	7
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 N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide?

The IUPAC name of N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide (CID 142088713) is N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide?

The canonical SMILES for N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide is CC1(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(N)=O)CCC(c2ccccc2)CC1.

What is the InChIKey of N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide?

The InChIKey is LGDBKQLPYAWYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O5/c1-33(16-14-24(15-17-33)23-11-6-3-7-12-23)31(46)41-26(19-22-9-4-2-5-10-22)30(45)40-25(13-8-18-37-32(35)36)29(44)39-21-28(43)38-20-27(34)42/h2-7,9-12,24-26H,8,13-21H2,1H3,(H2,34,42)(H,38,43)(H,39,44)(H,40,45)(H,41,46)(H4,35,36,37).

What are the key properties of N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide?

N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide has a molecular weight of 634.78 g/mol, XLogP of 0.33, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 142088713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).