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)benzoic acid

C61H70F3N8O7+ — CID 164806334

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)benzoic acid
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)/p+1/b53-50-,65-33+
InChIKeySSFHRSLGFJXPIA-MEVWAGBWSA-O
MW1084.27 g/mol
LogP6.82
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)benzoic acid

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)benzoic acid (PubChem CID 164806334) has the molecular formula C61H70F3N8O7+ and a molecular weight of 1084.27 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)benzoic acid.

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)benzoic acid
PubChem CID164806334
Molecular FormulaC61H70F3N8O7+
Molecular Weight1084.27 g/mol
Exact Mass1083.53
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)benzoic acid
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)/p+1/b53-50-,65-33+
InChIKeySSFHRSLGFJXPIA-MEVWAGBWSA-O
XLogP6.82
TPSA193.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.27
LogP ≤ 56.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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)benzoic acid 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)benzoic acid?
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)benzoic acid (CID 164806334) 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)benzoic acid.
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)benzoic acid?
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)benzoic acid 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)benzoic acid?
The InChIKey is SSFHRSLGFJXPIA-MEVWAGBWSA-O. 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)/p+1/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)benzoic acid?
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)benzoic acid has a molecular weight of 1084.27 g/mol, XLogP of 6.82, 17 rotatable bonds, 5 hydrogen bond donors, and 10 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)benzoic acid is sourced from PubChem (CID 164806334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).