(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate

C72H104F14N20O15 — CID 170096556

IUPAC(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
SMILESN/C(=C\N(N)CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc1cc(C(F)(F)F)cc(N)n1)(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc1cc(C(F)(F)F)nc(N)n1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COc1cc(C(F)(F)F)cc(N)n1
InChIInChI=1S/C72H104F14N20O15/c73-62-63(74)65(76)67(66(77)64(62)75)121-61(111)10-8-6-4-2-1-3-5-7-9-57(110)103-69(14-11-54(107)96-17-23-112-29-32-115-26-20-104(93)40-48(87)43-118-58-37-46(70(78,79)80)35-52(90)100-58,15-12-55(108)97-18-24-113-30-33-116-27-21-105(94)41-49(88)44-119-59-38-47(71(81,82)83)36-53(91)101-59)16-13-56(109)98-19-25-114-31-34-117-28-22-106(95)42-50(89)45-120-60-39-51(72(84,85)86)99-68(92)102-60/h35-42H,1-34,43-45,87-89,93-95H2,(H2,90,100)(H2,91,101)(H,96,107)(H,97,108)(H,98,109)(H,103,110)(H2,92,99,102)/b48-40-,49-41-,50-42-
InChIKeyOBSSYWBRBJEDKB-PEFUXBBASA-N
MW1755.72 g/mol
LogP5.38
Rot. Bonds61

About (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]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-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (PubChem CID 170096556) has the molecular formula C72H104F14N20O15 and a molecular weight of 1755.72 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]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-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
PubChem CID170096556
Molecular FormulaC72H104F14N20O15
Molecular Weight1755.72 g/mol
Exact Mass1754.78
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
SMILESN/C(=C\N(N)CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc1cc(C(F)(F)F)cc(N)n1)(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc1cc(C(F)(F)F)nc(N)n1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COc1cc(C(F)(F)F)cc(N)n1
InChIInChI=1S/C72H104F14N20O15/c73-62-63(74)65(76)67(66(77)64(62)75)121-61(111)10-8-6-4-2-1-3-5-7-9-57(110)103-69(14-11-54(107)96-17-23-112-29-32-115-26-20-104(93)40-48(87)43-118-58-37-46(70(78,79)80)35-52(90)100-58,15-12-55(108)97-18-24-113-30-33-116-27-21-105(94)41-49(88)44-119-59-38-47(71(81,82)83)36-53(91)101-59)16-13-56(109)98-19-25-114-31-34-117-28-22-106(95)42-50(89)45-120-60-39-51(72(84,85)86)99-68(92)102-60/h35-42H,1-34,43-45,87-89,93-95H2,(H2,90,100)(H2,91,101)(H,96,107)(H,97,108)(H,98,109)(H,103,110)(H2,92,99,102)/b48-40-,49-41-,50-42-
InChIKeyOBSSYWBRBJEDKB-PEFUXBBASA-N
XLogP5.38
TPSA521.23 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds61
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001755.72
LogP ≤ 55.38
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

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'}

Analyze (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate with MolForge

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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-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]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-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (CID 170096556) is (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]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-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]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-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]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)cc(N)n1)(CCC(=O)NCCOCCOCCN(N)/C=C(\N)COc1cc(C(F)(F)F)nc(N)n1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COc1cc(C(F)(F)F)cc(N)n1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?
The InChIKey is OBSSYWBRBJEDKB-PEFUXBBASA-N. The full InChI is InChI=1S/C72H104F14N20O15/c73-62-63(74)65(76)67(66(77)64(62)75)121-61(111)10-8-6-4-2-1-3-5-7-9-57(110)103-69(14-11-54(107)96-17-23-112-29-32-115-26-20-104(93)40-48(87)43-118-58-37-46(70(78,79)80)35-52(90)100-58,15-12-55(108)97-18-24-113-30-33-116-27-21-105(94)41-49(88)44-119-59-38-47(71(81,82)83)36-53(91)101-59)16-13-56(109)98-19-25-114-31-34-117-28-22-106(95)42-50(89)45-120-60-39-51(72(84,85)86)99-68(92)102-60/h35-42H,1-34,43-45,87-89,93-95H2,(H2,90,100)(H2,91,101)(H,96,107)(H,97,108)(H,98,109)(H,103,110)(H2,92,99,102)/b48-40-,49-41-,50-42-.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 12-[[1-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]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-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate has a molecular weight of 1755.72 g/mol, XLogP of 5.38, 61 rotatable bonds, 13 hydrogen bond donors, and 31 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-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[amino-[(Z)-2-amino-3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]oxy]prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[2-[amino-[(Z)-2-amino-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxyprop-1-enyl]amino]ethoxy]ethoxy]ethylamino]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 170096556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).