tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C74H94F6N8O14 — CID 135979681

About tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 135979681) has the molecular formula C74H94F6N8O14 and a molecular weight of 1433.60 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• PubChem CID: 135979681
• Molecular Formula: C74H94F6N8O14
• Molecular Weight: 1433.60 g/mol
• Exact Mass: 1432.68
• IUPAC Name: tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• SMILES: CCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C4=O)[C@@H](CCC(=O)N(CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)[C@@H]3C
• InChI: InChI=1S/C74H94F6N8O14/c1-20-22-25-98-43(7)62-41(5)51-29-50-40(4)48(23-24-55(89)85(33-56(90)86(35-58(92)99-69(8,9)10)36-59(93)100-70(11,12)13)34-57(91)87(37-60(94)101-71(14,15)16)38-61(95)102-72(17,18)19)65(83-50)64-66-63(42(6)52(84-66)30-53-47(21-2)39(3)49(81-53)31-54(62)82-51)67(96)88(68(64)97)32-44-26-45(73(75,76)77)28-46(27-44)74(78,79)80/h26-31,40,43,48,83-84H,20-25,32-38H2,1-19H3/b50-29-,53-30-,54-31-,65-64+/t40-,43?,48-/m0/s1
• InChIKey: GPULVHWIRAMWEW-ILFQPFJESA-N
• XLogP: 13.18
• TPSA: 270.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.60
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 135979681) is tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C4=O)[C@@H](CCC(=O)N(CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)[C@@H]3C.

What is the InChIKey of tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The InChIKey is GPULVHWIRAMWEW-ILFQPFJESA-N. The full InChI is InChI=1S/C74H94F6N8O14/c1-20-22-25-98-43(7)62-41(5)51-29-50-40(4)48(23-24-55(89)85(33-56(90)86(35-58(92)99-69(8,9)10)36-59(93)100-70(11,12)13)34-57(91)87(37-60(94)101-71(14,15)16)38-61(95)102-72(17,18)19)65(83-50)64-66-63(42(6)52(84-66)30-53-47(21-2)39(3)49(81-53)31-54(62)82-51)67(96)88(68(64)97)32-44-26-45(73(75,76)77)28-46(27-44)74(78,79)80/h26-31,40,43,48,83-84H,20-25,32-38H2,1-19H3/b50-29-,53-30-,54-31-,65-64+/t40-,43?,48-/m0/s1.

What are the key properties of tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 1433.60 g/mol, XLogP of 13.18, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 135979681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).