(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate

C91H133F14N19O27 — CID 170096565

About (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate

(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (PubChem CID 170096565) has the molecular formula C91H133F14N19O27 and a molecular weight of 2191.14 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• PubChem CID: 170096565
• Molecular Formula: C91H133F14N19O27
• Molecular Weight: 2191.14 g/mol
• Exact Mass: 2189.94
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• SMILES: N/C(=C\N(N)CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc1cc(C(F)(F)F)nc(NC2CO[C@H](CO)[C@H](O)[C@@H]2O)n1)(CCC(=O)NCCOCCOCCN(N)/C=C1\CC1Oc1cc(C(F)(F)F)cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COc1cc(C(F)(F)F)cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C91H133F14N19O27/c92-75-76(93)78(95)86(79(96)77(75)94)151-74(132)10-8-6-4-2-1-3-5-7-9-70(131)121-88(15-12-68(129)112-18-24-140-30-33-143-27-21-123(109)42-55(106)47-148-71-38-53(89(97,98)99)36-65(118-71)114-57-49-145-61(44-125)83(136)80(57)133,16-13-69(130)113-19-25-141-31-34-144-28-22-124(110)43-56(107)48-149-72-40-64(91(103,104)105)117-87(120-72)116-59-51-147-63(46-127)85(138)82(59)135)14-11-67(128)111-17-23-139-29-32-142-26-20-122(108)41-52-35-60(52)150-73-39-54(90(100,101)102)37-66(119-73)115-58-50-146-62(45-126)84(137)81(58)134/h36-43,57-63,80-85,125-127,133-138H,1-35,44-51,106-110H2,(H,111,128)(H,112,129)(H,113,130)(H,114,118)(H,115,119)(H,121,131)(H,116,117,120)/b52-41+,55-42-,56-43-/t57-,58-,59?,60?,61+,62+,63+,80+,81+,82+,83-,84-,85-,88?/m0/s1
• InChIKey: QQAMKJFSBDYPCS-RNYOTIHGSA-N
• XLogP: 1.17
• TPSA: 663.00 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 42
• Rotatable Bonds: 69
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.14
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (CID 170096565) is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is N/C(=C\N(N)CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc1cc(C(F)(F)F)nc(NC2CO[C@H](CO)[C@H](O)[C@@H]2O)n1)(CCC(=O)NCCOCCOCCN(N)/C=C1\CC1Oc1cc(C(F)(F)F)cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COc1cc(C(F)(F)F)cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The InChIKey is QQAMKJFSBDYPCS-RNYOTIHGSA-N. The full InChI is InChI=1S/C91H133F14N19O27/c92-75-76(93)78(95)86(79(96)77(75)94)151-74(132)10-8-6-4-2-1-3-5-7-9-70(131)121-88(15-12-68(129)112-18-24-140-30-33-143-27-21-123(109)42-55(106)47-148-71-38-53(89(97,98)99)36-65(118-71)114-57-49-145-61(44-125)83(136)80(57)133,16-13-69(130)113-19-25-141-31-34-144-28-22-124(110)43-56(107)48-149-72-40-64(91(103,104)105)117-87(120-72)116-59-51-147-63(46-127)85(138)82(59)135)14-11-67(128)111-17-23-139-29-32-142-26-20-122(108)41-52-35-60(52)150-73-39-54(90(100,101)102)37-66(119-73)115-58-50-146-62(45-126)84(137)81(58)134/h36-43,57-63,80-85,125-127,133-138H,1-35,44-51,106-110H2,(H,111,128)(H,112,129)(H,113,130)(H,114,118)(H,115,119)(H,121,131)(H,116,117,120)/b52-41+,55-42-,56-43-/t57-,58-,59?,60?,61+,62+,63+,80+,81+,82+,83-,84-,85-,88?/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate has a molecular weight of 2191.14 g/mol, XLogP of 1.17, 69 rotatable bonds, 21 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(E)-[2-[[6-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclopropylidene]methyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 170096565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).