5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid

C64H107N15O13 — CID 88573069

About 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid

5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 88573069) has the molecular formula C64H107N15O13 and a molecular weight of 1294.65 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 88573069
• Molecular Formula: C64H107N15O13
• Molecular Weight: 1294.65 g/mol
• Exact Mass: 1293.82
• IUPAC Name: 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(C)=O)[C@@H](C)CC)[C@@H](C)O
• InChI: InChI=1S/C64H107N15O13/c1-7-9-10-11-12-13-14-15-16-17-18-19-23-31-52(82)73-49(32-33-54(84)85)59(88)79-56(44(6)81)63(92)78-55(41(3)8-2)62(91)72-42(4)57(86)70-39-53(83)74-51(37-46-38-68-40-71-46)61(90)77-50(36-45-27-21-20-22-28-45)60(89)76-48(30-26-35-69-64(66)67)58(87)75-47(43(5)80)29-24-25-34-65/h20-22,27-28,38,40-42,44,47-51,55-56,81H,7-19,23-26,29-37,39,65H2,1-6H3,(H,68,71)(H,70,86)(H,72,91)(H,73,82)(H,74,83)(H,75,87)(H,76,89)(H,77,90)(H,78,92)(H,79,88)(H,84,85)(H4,66,67,69)/t41-,42-,44+,47-,48-,49?,50-,51-,55-,56-/m0/s1
• InChIKey: VZJXQVQDXNDPGI-NNRCPESSSA-N
• XLogP: 1.75
• TPSA: 455.60 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 50
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.65
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	15
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 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid (CID 88573069) is 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(C)=O)[C@@H](C)CC)[C@@H](C)O.

What is the InChIKey of 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is VZJXQVQDXNDPGI-NNRCPESSSA-N. The full InChI is InChI=1S/C64H107N15O13/c1-7-9-10-11-12-13-14-15-16-17-18-19-23-31-52(82)73-49(32-33-54(84)85)59(88)79-56(44(6)81)63(92)78-55(41(3)8-2)62(91)72-42(4)57(86)70-39-53(83)74-51(37-46-38-68-40-71-46)61(90)77-50(36-45-27-21-20-22-28-45)60(89)76-48(30-26-35-69-64(66)67)58(87)75-47(43(5)80)29-24-25-34-65/h20-22,27-28,38,40-42,44,47-51,55-56,81H,7-19,23-26,29-37,39,65H2,1-6H3,(H,68,71)(H,70,86)(H,72,91)(H,73,82)(H,74,83)(H,75,87)(H,76,89)(H,77,90)(H,78,92)(H,79,88)(H,84,85)(H4,66,67,69)/t41-,42-,44+,47-,48-,49?,50-,51-,55-,56-/m0/s1.

What are the key properties of 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 1294.65 g/mol, XLogP of 1.75, 50 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 88573069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).