methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate

C50H57F6N5O5 — CID 135510330

About methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate

methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate (PubChem CID 135510330) has the molecular formula C50H57F6N5O5 and a molecular weight of 922.02 g/mol. Its IUPAC name is methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
• PubChem CID: 135510330
• Molecular Formula: C50H57F6N5O5
• Molecular Weight: 922.02 g/mol
• Exact Mass: 921.43
• IUPAC Name: methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
• SMILES: CCCCCCCOC(C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)[C@@H](C)[C@@H]6CC)c(C)c5C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C50H57F6N5O5/c1-9-11-12-13-14-17-66-29(7)42-27(5)37-21-36-26(4)34(15-16-41(62)65-8)45(59-36)44-46-43(28(6)38(60-46)22-39-33(10-2)25(3)35(57-39)23-40(42)58-37)47(63)61(48(44)64)24-30-18-31(49(51,52)53)20-32(19-30)50(54,55)56/h18-23,25-26,29,33-34,57,60H,9-17,24H2,1-8H3/b35-23-,37-21-,39-22-,45-44+/t25-,26-,29?,33-,34-/m0/s1
• InChIKey: BNZKHNDANBBWPI-LZEFFTQRSA-N
• XLogP: 12.62
• TPSA: 130.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.02
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?

The IUPAC name of methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate (CID 135510330) is methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate.

What is the SMILES notation for methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?

The canonical SMILES for methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate is CCCCCCCOC(C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)[C@@H](C)[C@@H]6CC)c(C)c5C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?

The InChIKey is BNZKHNDANBBWPI-LZEFFTQRSA-N. The full InChI is InChI=1S/C50H57F6N5O5/c1-9-11-12-13-14-17-66-29(7)42-27(5)37-21-36-26(4)34(15-16-41(62)65-8)45(59-36)44-46-43(28(6)38(60-46)22-39-33(10-2)25(3)35(57-39)23-40(42)58-37)47(63)61(48(44)64)24-30-18-31(49(51,52)53)20-32(19-30)50(54,55)56/h18-23,25-26,29,33-34,57,60H,9-17,24H2,1-8H3/b35-23-,37-21-,39-22-,45-44+/t25-,26-,29?,33-,34-/m0/s1.

What are the key properties of methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?

methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate has a molecular weight of 922.02 g/mol, XLogP of 12.62, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(12S,13S,22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-ethyl-17-(1-heptoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate is sourced from PubChem (CID 135510330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).