4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide

C64H119N13O13 — CID 101039514

About 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide

4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide (PubChem CID 101039514) has the molecular formula C64H119N13O13 and a molecular weight of 1278.73 g/mol. Its IUPAC name is 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide
• PubChem CID: 101039514
• Molecular Formula: C64H119N13O13
• Molecular Weight: 1278.73 g/mol
• Exact Mass: 1277.91
• IUPAC Name: 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide
• SMILES: CCCCCCCC[N+]1([O-])C(C)(C)CC(N)(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC2(C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CO)CC(C)C)[C@@H](C)CC)CC(C)(C)[NH+]([O-])C(C)(C)C2)CC1(C)C
• InChI: InChI=1S/C64H119N13O13/c1-20-22-23-24-25-26-27-77(90)60(14,15)38-63(65,39-61(77,16)17)56(87)68-33-49(81)71-45(29-41(5)6)52(83)74-62(18,19)55(86)67-31-47(79)66-32-48(80)72-46(30-42(7)8)53(84)75-64(36-58(10,11)76(89)59(12,13)37-64)57(88)69-34-50(82)73-51(43(9)21-2)54(85)70-44(35-78)28-40(3)4/h40-46,51,76,78H,20-39,65H2,1-19H3,(H,66,79)(H,67,86)(H,68,87)(H,69,88)(H,70,85)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,84)/t43-,44-,45-,46-,51-,63?,77?/m0/s1
• InChIKey: LBMYNYLUCCEAAQ-NMNBWOSQSA-N
• XLogP: 1.77
• TPSA: 387.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.73
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide?

The IUPAC name of 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide (CID 101039514) is 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide.

What is the SMILES notation for 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide?

The canonical SMILES for 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide is CCCCCCCC[N+]1([O-])C(C)(C)CC(N)(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC2(C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CO)CC(C)C)[C@@H](C)CC)CC(C)(C)[NH+]([O-])C(C)(C)C2)CC1(C)C.

What is the InChIKey of 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide?

The InChIKey is LBMYNYLUCCEAAQ-NMNBWOSQSA-N. The full InChI is InChI=1S/C64H119N13O13/c1-20-22-23-24-25-26-27-77(90)60(14,15)38-63(65,39-61(77,16)17)56(87)68-33-49(81)71-45(29-41(5)6)52(83)74-62(18,19)55(86)67-31-47(79)66-32-48(80)72-46(30-42(7)8)53(84)75-64(36-58(10,11)76(89)59(12,13)37-64)57(88)69-34-50(82)73-51(43(9)21-2)54(85)70-44(35-78)28-40(3)4/h40-46,51,76,78H,20-39,65H2,1-19H3,(H,66,79)(H,67,86)(H,68,87)(H,69,88)(H,70,85)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,84)/t43-,44-,45-,46-,51-,63?,77?/m0/s1.

What are the key properties of 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide?

4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide has a molecular weight of 1278.73 g/mol, XLogP of 1.77, 36 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 101039514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).