N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide

C41H82N8O4 — CID 159785736

About N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide

N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide (PubChem CID 159785736) has the molecular formula C41H82N8O4 and a molecular weight of 751.16 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
• PubChem CID: 159785736
• Molecular Formula: C41H82N8O4
• Molecular Weight: 751.16 g/mol
• Exact Mass: 750.65
• IUPAC Name: N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)CC(CC(C)C)C(=O)N[C@H](C)CCCN=C(N)N
• InChI: InChI=1S/C41H82N8O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-38(51)48-36(25-19-21-28-43)40(53)49-35(24-18-20-27-42)37(50)31-34(30-32(2)3)39(52)47-33(4)23-22-29-46-41(44)45/h32-36H,5-31,42-43H2,1-4H3,(H,47,52)(H,48,51)(H,49,53)(H4,44,45,46)/t33-,34?,35+,36-/m1/s1
• InChIKey: XRQYTVVXCHJNCG-ABUCHCICSA-N
• XLogP: 5.88
• TPSA: 220.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.16
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide?

The IUPAC name of N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide (CID 159785736) is N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)CC(CC(C)C)C(=O)N[C@H](C)CCCN=C(N)N.

What is the InChIKey of N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide?

The InChIKey is XRQYTVVXCHJNCG-ABUCHCICSA-N. The full InChI is InChI=1S/C41H82N8O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-38(51)48-36(25-19-21-28-43)40(53)49-35(24-18-20-27-42)37(50)31-34(30-32(2)3)39(52)47-33(4)23-22-29-46-41(44)45/h32-36H,5-31,42-43H2,1-4H3,(H,47,52)(H,48,51)(H,49,53)(H4,44,45,46)/t33-,34?,35+,36-/m1/s1.

What are the key properties of N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide?

N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide has a molecular weight of 751.16 g/mol, XLogP of 5.88, 36 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide is sourced from PubChem (CID 159785736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).