tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate

C125H211N13O25 — CID 91391746

About tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate

tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate (PubChem CID 91391746) has the molecular formula C125H211N13O25 and a molecular weight of 2296.13 g/mol. Its IUPAC name is tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
• PubChem CID: 91391746
• Molecular Formula: C125H211N13O25
• Molecular Weight: 2296.13 g/mol
• Exact Mass: 2294.56
• IUPAC Name: tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
• SMILES: CCCCCCOC(C)C1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)C(C)C4CCC(=O)N(CC(=O)Nc1ccc(CC(CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1)CC(=O)Nc1ccc(CC(CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1)C(CC)C3C
• InChI: InChI=1S/C125H211N13O25/c1-38-40-41-42-57-153-82(7)112-80(5)94-61-93-79(4)90(114(130-93)91-60-98(139)113-81(6)95(131-115(91)113)62-96-89(39-2)78(3)92(128-96)63-97(112)129-94)51-52-101(142)138(66-99(140)126-85-47-43-83(44-48-85)58-87(136(74-108(149)160-122(26,27)28)75-109(150)161-123(29,30)31)64-132(68-102(143)154-116(8,9)10)53-55-134(70-104(145)156-118(14,15)16)71-105(146)157-119(17,18)19)67-100(141)127-86-49-45-84(46-50-86)59-88(137(76-110(151)162-124(32,33)34)77-111(152)163-125(35,36)37)65-133(69-103(144)155-117(11,12)13)54-56-135(72-106(147)158-120(20,21)22)73-107(148)159-121(23,24)25/h43-50,78-82,87-98,112-115,128-131,139H,38-42,51-77H2,1-37H3,(H,126,140)(H,127,141)
• InChIKey: FFHJSGJKFQFPRL-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 438.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 53
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.13
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate (CID 91391746) is tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate is CCCCCCOC(C)C1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)C(C)C4CCC(=O)N(CC(=O)Nc1ccc(CC(CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1)CC(=O)Nc1ccc(CC(CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1)C(CC)C3C.

What is the InChIKey of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?

The InChIKey is FFHJSGJKFQFPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H211N13O25/c1-38-40-41-42-57-153-82(7)112-80(5)94-61-93-79(4)90(114(130-93)91-60-98(139)113-81(6)95(131-115(91)113)62-96-89(39-2)78(3)92(128-96)63-97(112)129-94)51-52-101(142)138(66-99(140)126-85-47-43-83(44-48-85)58-87(136(74-108(149)160-122(26,27)28)75-109(150)161-123(29,30)31)64-132(68-102(143)154-116(8,9)10)53-55-134(70-104(145)156-118(14,15)16)71-105(146)157-119(17,18)19)67-100(141)127-86-49-45-84(46-50-86)59-88(137(76-110(151)162-124(32,33)34)77-111(152)163-125(35,36)37)65-133(69-103(144)155-117(11,12)13)54-56-135(72-106(147)158-120(20,21)22)73-107(148)159-121(23,24)25/h43-50,78-82,87-98,112-115,128-131,139H,38-42,51-77H2,1-37H3,(H,126,140)(H,127,141).

What are the key properties of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?

tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate has a molecular weight of 2296.13 g/mol, XLogP of 14.25, 53 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 91391746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).