(Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid

C55H78N6O6S — CID 175664911

About (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid

(Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid (PubChem CID 175664911) has the molecular formula C55H78N6O6S and a molecular weight of 951.33 g/mol. Its IUPAC name is (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid.

Molecular Properties

• Compound Name: (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid
• PubChem CID: 175664911
• Molecular Formula: C55H78N6O6S
• Molecular Weight: 951.33 g/mol
• Exact Mass: 950.57
• IUPAC Name: (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid
• SMILES: CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(=O)CCCSC(=O)C(C)(C)CCCCC/C=C\CCCCCC(C)(C)C(=O)O)CC4)nc3)cc21
• InChI: InChI=1S/C55H78N6O6S/c1-10-41(5)61-37-39(3)49-44(50(63)57-36-45-38(2)32-40(4)58-51(45)64)33-43(34-46(49)61)42-23-24-47(56-35-42)59-27-29-60(30-28-59)48(62)22-21-31-68-53(67)55(8,9)26-20-18-16-14-12-11-13-15-17-19-25-54(6,7)52(65)66/h11-12,23-24,32-35,37,41H,10,13-22,25-31,36H2,1-9H3,(H,57,63)(H,58,64)(H,65,66)/b12-11-/t41-/m0/s1
• InChIKey: RFHSLBDPNQFXCV-FXBMZZKYSA-N
• XLogP: 11.50
• TPSA: 157.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.33
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid?

The IUPAC name of (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid (CID 175664911) is (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid.

What is the SMILES notation for (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid?

The canonical SMILES for (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid is CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(=O)CCCSC(=O)C(C)(C)CCCCC/C=C\CCCCCC(C)(C)C(=O)O)CC4)nc3)cc21.

What is the InChIKey of (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid?

The InChIKey is RFHSLBDPNQFXCV-FXBMZZKYSA-N. The full InChI is InChI=1S/C55H78N6O6S/c1-10-41(5)61-37-39(3)49-44(50(63)57-36-45-38(2)32-40(4)58-51(45)64)33-43(34-46(49)61)42-23-24-47(56-35-42)59-27-29-60(30-28-59)48(62)22-21-31-68-53(67)55(8,9)26-20-18-16-14-12-11-13-15-17-19-25-54(6,7)52(65)66/h11-12,23-24,32-35,37,41H,10,13-22,25-31,36H2,1-9H3,(H,57,63)(H,58,64)(H,65,66)/b12-11-/t41-/m0/s1.

What are the key properties of (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid?

(Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid has a molecular weight of 951.33 g/mol, XLogP of 11.50, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-16-[4-[4-[5-[1-[(2S)-butan-2-yl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylindol-6-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]sulfanyl-2,2,15,15-tetramethyl-16-oxohexadec-8-enoic acid is sourced from PubChem (CID 175664911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).