N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide

C61H114N14O12 — CID 90899789

About N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide

N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide (PubChem CID 90899789) has the molecular formula C61H114N14O12 and a molecular weight of 1235.67 g/mol. Its IUPAC name is N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide
• PubChem CID: 90899789
• Molecular Formula: C61H114N14O12
• Molecular Weight: 1235.67 g/mol
• Exact Mass: 1234.87
• IUPAC Name: N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)=O)C(=O)NC(CCC/N=C(\N)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CCC/N=C(/N)C(C)C)C(=O)NC(CCCCN)C(N)=O)C(C)O
• InChI: InChI=1S/C61H114N14O12/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-31-50(79)68-37-51(80)69-49(38-76)60(86)75-52(43(9)78)61(87)74-48(36-42(8)77)59(85)72-46(30-27-34-67-54(64)41(7)11-2)57(83)73-47(35-39(3)4)58(84)71-45(29-26-33-66-53(63)40(5)6)56(82)70-44(55(65)81)28-24-25-32-62/h39-41,43-49,52,76,78H,10-38,62H2,1-9H3,(H2,63,66)(H2,64,67)(H2,65,81)(H,68,79)(H,69,80)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,74,87)(H,75,86)
• InChIKey: QZAJOGPCJUBDOW-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 436.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 51
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.67
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide?

The IUPAC name of N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide (CID 90899789) is N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide.

What is the SMILES notation for N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide?

The canonical SMILES for N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)=O)C(=O)NC(CCC/N=C(\N)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CCC/N=C(/N)C(C)C)C(=O)NC(CCCCN)C(N)=O)C(C)O.

What is the InChIKey of N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide?

The InChIKey is QZAJOGPCJUBDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H114N14O12/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-31-50(79)68-37-51(80)69-49(38-76)60(86)75-52(43(9)78)61(87)74-48(36-42(8)77)59(85)72-46(30-27-34-67-54(64)41(7)11-2)57(83)73-47(35-39(3)4)58(84)71-45(29-26-33-66-53(63)40(5)6)56(82)70-44(55(65)81)28-24-25-32-62/h39-41,43-49,52,76,78H,10-38,62H2,1-9H3,(H2,63,66)(H2,64,67)(H2,65,81)(H,68,79)(H,69,80)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,74,87)(H,75,86).

What are the key properties of N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide?

N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide has a molecular weight of 1235.67 g/mol, XLogP of 1.97, 51 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[[1-[[5-[(1-amino-2-methylpropylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexadecanamide is sourced from PubChem (CID 90899789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).