Scenesse

C₇₈H₁₁₁N₂₁O₁₉ — CID 56947131

About Scenesse

Scenesse (PubChem CID 56947131) has the molecular formula C₇₈H₁₁₁N₂₁O₁₉ and a molecular weight of 1646.87 g/mol. Its IUPAC name is (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[2-[(2S)-6-amino-1-[(2S)-2-[C-hydroxy-N-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]carbonimidoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1,3-dihydroxy-2-(1-hydroxyethylideneamino)propylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxypentanoic acid.

Molecular Properties

• Compound Name: Scenesse
• PubChem CID: 56947131
• Molecular Formula: C₇₈H₁₁₁N₂₁O₁₉
• Molecular Weight: 1646.87 g/mol
• Exact Mass: 1645.84
• IUPAC Name: (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[2-[(2S)-6-amino-1-[(2S)-2-[C-hydroxy-N-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]carbonimidoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1,3-dihydroxy-2-(1-hydroxyethylideneamino)propylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxypentanoic acid
• SMILES: [H]/N=C(\O)[C@@H](/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)/N=C(\O)C/N=C(\O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CCCC)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CO)/N=C(\C)O)C(C)C
• InChI: InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1
• InChIKey: UAHFGYDRQSXQEB-PWPYQVNISA-N
• XLogP: 7.03
• TPSA: 685.85 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1646.87
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	21

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 Scenesse?

The IUPAC name of Scenesse (CID 56947131) is (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[2-[(2S)-6-amino-1-[(2S)-2-[C-hydroxy-N-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]carbonimidoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1,3-dihydroxy-2-(1-hydroxyethylideneamino)propylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxypentanoic acid.

What is the SMILES notation for Scenesse?

The canonical SMILES for Scenesse is [H]/N=C(\O)[C@@H](/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)/N=C(\O)C/N=C(\O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CCCC)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CO)/N=C(\C)O)C(C)C.

What is the InChIKey of Scenesse?

The InChIKey is UAHFGYDRQSXQEB-PWPYQVNISA-N. The full InChI is InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1.

What are the key properties of Scenesse?

Scenesse has a molecular weight of 1646.87 g/mol, XLogP of 7.03, 50 rotatable bonds, 24 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for Scenesse is sourced from PubChem (CID 56947131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56947131 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4836 — approved-drug record (CC BY-SA 4.0)

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