N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide

C66H101N15O10 — CID 23726115

About N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide

N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide (PubChem CID 23726115) has the molecular formula C66H101N15O10 and a molecular weight of 1264.63 g/mol. Its IUPAC name is N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide
• PubChem CID: 23726115
• Molecular Formula: C66H101N15O10
• Molecular Weight: 1264.63 g/mol
• Exact Mass: 1263.79
• IUPAC Name: N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCNC(=O)/C=N/NCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C66H101N15O10/c1-5-7-9-10-11-12-13-14-15-16-17-18-22-34-58(83)69-36-27-37-71-60(85)44-75-74-43-59(84)70-35-26-25-33-54(64(89)79-55(61(67)86)39-49-41-72-52-32-24-23-30-51(49)52)78-65(90)56(38-48-28-20-19-21-29-48)81-66(91)57(40-50-42-68-45-73-50)80-62(87)46(3)76-63(88)53(31-8-6-2)77-47(4)82/h19-21,23-24,28-30,32,41-42,44-46,53-57,72,74H,5-18,22,25-27,31,33-40,43H2,1-4H3,(H2,67,86)(H,68,73)(H,69,83)(H,70,84)(H,71,85)(H,76,88)(H,77,82)(H,78,90)(H,79,89)(H,80,87)(H,81,91)/b75-44+/t46-,53-,54-,55-,56+,57-/m0/s1
• InChIKey: ZVEBFFONEKOEPY-NRXIWJOMSA-N
• XLogP: 4.51
• TPSA: 373.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide?

The IUPAC name of N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide (CID 23726115) is N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide.

What is the SMILES notation for N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide?

The canonical SMILES for N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCNC(=O)/C=N/NCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide?

The InChIKey is ZVEBFFONEKOEPY-NRXIWJOMSA-N. The full InChI is InChI=1S/C66H101N15O10/c1-5-7-9-10-11-12-13-14-15-16-17-18-22-34-58(83)69-36-27-37-71-60(85)44-75-74-43-59(84)70-35-26-25-33-54(64(89)79-55(61(67)86)39-49-41-72-52-32-24-23-30-51(49)52)78-65(90)56(38-48-28-20-19-21-29-48)81-66(91)57(40-50-42-68-45-73-50)80-62(87)46(3)76-63(88)53(31-8-6-2)77-47(4)82/h19-21,23-24,28-30,32,41-42,44-46,53-57,72,74H,5-18,22,25-27,31,33-40,43H2,1-4H3,(H2,67,86)(H,68,73)(H,69,83)(H,70,84)(H,71,85)(H,76,88)(H,77,82)(H,78,90)(H,79,89)(H,80,87)(H,81,91)/b75-44+/t46-,53-,54-,55-,56+,57-/m0/s1.

What are the key properties of N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide?

N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide has a molecular weight of 1264.63 g/mol, XLogP of 4.51, 48 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2E)-2-[[2-[[(5S)-5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]hydrazinylidene]acetyl]amino]propyl]hexadecanamide is sourced from PubChem (CID 23726115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).