4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate

C61H69F3N8O7 — CID 164806333

IUPAC4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate
SMILES[H]/N=C/C(=C(\C(N)=O)C(F)(F)F)N1Cc2ccc(OC3CCN(CC(=O)NCCCCCCNC(=O)c4ccc(C(=O)[O-])c(C5=c6cc7c8c(c6Oc6c5cc5c9c6CCCN9CCCC5)CCC[N+]=8CCCC7)c4)CC3)cc2C1
InChIInChI=1S/C61H69F3N8O7/c62-61(63,64)53(58(66)74)50(33-65)72-34-40-15-17-43(29-41(40)35-72)78-42-19-27-69(28-20-42)36-51(73)67-21-5-1-2-6-22-68-59(75)39-16-18-44(60(76)77)47(32-39)52-48-30-37-11-3-7-23-70-25-9-13-45(54(37)70)56(48)79-57-46-14-10-26-71-24-8-4-12-38(55(46)71)31-49(52)57/h15-18,29-33,42,65H,1-14,19-28,34-36H2,(H4-,66,67,68,73,74,75,76,77)/b53-50-,65-33+
InChIKeySSFHRSLGFJXPIA-MEVWAGBWSA-N
MW1083.27 g/mol
LogP5.48
Rot. Bonds17

About 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate

4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate (PubChem CID 164806333) has the molecular formula C61H69F3N8O7 and a molecular weight of 1083.27 g/mol. Its IUPAC name is 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate.

Molecular Properties

Compound Name4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate
PubChem CID164806333
Molecular FormulaC61H69F3N8O7
Molecular Weight1083.27 g/mol
Exact Mass1082.52
IUPAC Name4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate
SMILES[H]/N=C/C(=C(\C(N)=O)C(F)(F)F)N1Cc2ccc(OC3CCN(CC(=O)NCCCCCCNC(=O)c4ccc(C(=O)[O-])c(C5=c6cc7c8c(c6Oc6c5cc5c9c6CCCN9CCCC5)CCC[N+]=8CCCC7)c4)CC3)cc2C1
InChIInChI=1S/C61H69F3N8O7/c62-61(63,64)53(58(66)74)50(33-65)72-34-40-15-17-43(29-41(40)35-72)78-42-19-27-69(28-20-42)36-51(73)67-21-5-1-2-6-22-68-59(75)39-16-18-44(60(76)77)47(32-39)52-48-30-37-11-3-7-23-70-25-9-13-45(54(37)70)56(48)79-57-46-14-10-26-71-24-8-4-12-38(55(46)71)31-49(52)57/h15-18,29-33,42,65H,1-14,19-28,34-36H2,(H4-,66,67,68,73,74,75,76,77)/b53-50-,65-33+
InChIKeySSFHRSLGFJXPIA-MEVWAGBWSA-N
XLogP5.48
TPSA196.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.27
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate?
The IUPAC name of 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate (CID 164806333) is 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate.
What is the SMILES notation for 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate?
The canonical SMILES for 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate is [H]/N=C/C(=C(\C(N)=O)C(F)(F)F)N1Cc2ccc(OC3CCN(CC(=O)NCCCCCCNC(=O)c4ccc(C(=O)[O-])c(C5=c6cc7c8c(c6Oc6c5cc5c9c6CCCN9CCCC5)CCC[N+]=8CCCC7)c4)CC3)cc2C1.
What is the InChIKey of 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate?
The InChIKey is SSFHRSLGFJXPIA-MEVWAGBWSA-N. The full InChI is InChI=1S/C61H69F3N8O7/c62-61(63,64)53(58(66)74)50(33-65)72-34-40-15-17-43(29-41(40)35-72)78-42-19-27-69(28-20-42)36-51(73)67-21-5-1-2-6-22-68-59(75)39-16-18-44(60(76)77)47(32-39)52-48-30-37-11-3-7-23-70-25-9-13-45(54(37)70)56(48)79-57-46-14-10-26-71-24-8-4-12-38(55(46)71)31-49(52)57/h15-18,29-33,42,65H,1-14,19-28,34-36H2,(H4-,66,67,68,73,74,75,76,77)/b53-50-,65-33+.
What are the key properties of 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate?
4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate has a molecular weight of 1083.27 g/mol, XLogP of 5.48, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate is sourced from PubChem (CID 164806333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).