[(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate

C79H140N8O16S — CID 118557589

About [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate

[(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate (PubChem CID 118557589) has the molecular formula C79H140N8O16S and a molecular weight of 1490.10 g/mol. Its IUPAC name is [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate
• PubChem CID: 118557589
• Molecular Formula: C79H140N8O16S
• Molecular Weight: 1490.10 g/mol
• Exact Mass: 1489.01
• IUPAC Name: [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCC)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C(=O)OCc1ccc(N)cc1)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C
• InChI: InChI=1S/C79H140N8O16S/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-47-67(90)102-63(44-38-36-34-32-30-18-16-14-12-10-8-6-2)70(91)62(55-100-76-73(94)72(93)71(92)64(53-88)103-76)87(79(99)101-54-58-48-50-59(80)51-49-58)75(96)60(43-42-52-82-77(81)97)83-74(95)68(57(3)4)85-66(89)46-41-40-45-65-69-61(56-104-65)84-78(98)86-69/h48-51,57,60-65,68-73,76,88,91-94H,5-47,52-56,80H2,1-4H3,(H,83,95)(H,85,89)(H3,81,82,97)(H2,84,86,98)/t60-,61-,62-,63+,64+,65-,68-,69-,70-,71-,72-,73+,76-/m0/s1
• InChIKey: JBVNLNHMXAYGGT-QZYVKMLESA-N
• XLogP: 12.47
• TPSA: 372.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 61
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1490.10
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate?

The IUPAC name of [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate (CID 118557589) is [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate.

What is the SMILES notation for [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate?

The canonical SMILES for [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCC)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C(=O)OCc1ccc(N)cc1)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C.

What is the InChIKey of [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate?

The InChIKey is JBVNLNHMXAYGGT-QZYVKMLESA-N. The full InChI is InChI=1S/C79H140N8O16S/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-47-67(90)102-63(44-38-36-34-32-30-18-16-14-12-10-8-6-2)70(91)62(55-100-76-73(94)72(93)71(92)64(53-88)103-76)87(79(99)101-54-58-48-50-59(80)51-49-58)75(96)60(43-42-52-82-77(81)97)83-74(95)68(57(3)4)85-66(89)46-41-40-45-65-69-61(56-104-65)84-78(98)86-69/h48-51,57,60-65,68-73,76,88,91-94H,5-47,52-56,80H2,1-4H3,(H,83,95)(H,85,89)(H3,81,82,97)(H2,84,86,98)/t60-,61-,62-,63+,64+,65-,68-,69-,70-,71-,72-,73+,76-/m0/s1.

What are the key properties of [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate?

[(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate has a molecular weight of 1490.10 g/mol, XLogP of 12.47, 61 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate is sourced from PubChem (CID 118557589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).