2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide

C86H80N4O10 — CID 167319914

IUPAC2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide
SMILESCC(C)c1cccc(Oc2cc3c4c(cc(Oc5cccc(C(C)C)c5)c5c6c(Oc7cccc(C(C)C)c7)cc7c8c(cc(Oc9cccc(C(C)C)c9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2ccccc2)C2CCCC2)C7=O)C(=O)N(C(C(=O)Nc2ccccc2)C2CCCC2)C3=O)c1
InChIInChI=1S/C86H80N4O10/c1-47(2)53-27-19-35-59(39-53)97-67-43-63-71-64(84(94)89(83(63)93)79(51-23-15-16-24-51)81(91)87-57-31-11-9-12-32-57)45-69(99-61-37-21-29-55(41-61)49(5)6)75-76-70(100-62-38-22-30-56(42-62)50(7)8)46-66-72-65(44-68(74(78(72)76)73(67)77(71)75)98-60-36-20-28-54(40-60)48(3)4)85(95)90(86(66)96)80(52-25-17-18-26-52)82(92)88-58-33-13-10-14-34-58/h9-14,19-22,27-52,79-80H,15-18,23-26H2,1-8H3,(H,87,91)(H,88,92)
InChIKeyYUDPSYQWMJKGFZ-UHFFFAOYSA-N
MW1329.60 g/mol
LogP20.99
Rot. Bonds20

About 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide

2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide (PubChem CID 167319914) has the molecular formula C86H80N4O10 and a molecular weight of 1329.60 g/mol. Its IUPAC name is 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide
PubChem CID167319914
Molecular FormulaC86H80N4O10
Molecular Weight1329.60 g/mol
Exact Mass1328.59
IUPAC Name2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide
SMILESCC(C)c1cccc(Oc2cc3c4c(cc(Oc5cccc(C(C)C)c5)c5c6c(Oc7cccc(C(C)C)c7)cc7c8c(cc(Oc9cccc(C(C)C)c9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2ccccc2)C2CCCC2)C7=O)C(=O)N(C(C(=O)Nc2ccccc2)C2CCCC2)C3=O)c1
InChIInChI=1S/C86H80N4O10/c1-47(2)53-27-19-35-59(39-53)97-67-43-63-71-64(84(94)89(83(63)93)79(51-23-15-16-24-51)81(91)87-57-31-11-9-12-32-57)45-69(99-61-37-21-29-55(41-61)49(5)6)75-76-70(100-62-38-22-30-56(42-62)50(7)8)46-66-72-65(44-68(74(78(72)76)73(67)77(71)75)98-60-36-20-28-54(40-60)48(3)4)85(95)90(86(66)96)80(52-25-17-18-26-52)82(92)88-58-33-13-10-14-34-58/h9-14,19-22,27-52,79-80H,15-18,23-26H2,1-8H3,(H,87,91)(H,88,92)
InChIKeyYUDPSYQWMJKGFZ-UHFFFAOYSA-N
XLogP20.99
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.60
LogP ≤ 520.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide with MolForge

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Related Compounds

2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetamide
CID 167319938
N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide
CID 167320145
3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-18-[1,1,1-trifluoro-3-oxo-3-(2-trimethoxysilylethylamino)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(2-trimethoxysilylethyl)propanamide
CID 174025382
N-(2-methylpropyl)-2-[18-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-phenylacetamide
CID 167320035
2-[18-[1-(3-chloroanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(3-chlorophenyl)pentanamide
CID 167319953
N-naphthalen-2-yl-2-pyridin-3-yl-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[2-(naphthalen-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetamide
CID 167319944
2-[18-(1-anilino-4-methyl-1-oxopentan-2-yl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methyl-N-phenylpentanamide
CID 167320106
2-cyclohexyl-2-[18-[1-cyclohexyl-2-[methyl-[4-(trimethoxysilylmethyl)-2-pyridinyl]amino]-2-oxoethyl]-11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-methyl-N-[4-(trimethoxysilylmethyl)-2-pyridinyl]acetamide
CID 166049927
2-phenyl-2-[11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-18-[2-oxo-1-phenyl-2-(thiophen-2-ylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-thiophen-2-ylacetamide
CID 167319903
2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide
CID 167210973
2-cyclopentyl-2-[4-(2-phenylbutanoyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 46027567
(2S)-2-cyclopentyl-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 93222013

Frequently Asked Questions

What is the IUPAC name of 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide?
The IUPAC name of 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide (CID 167319914) is 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide.
What is the SMILES notation for 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide?
The canonical SMILES for 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide is CC(C)c1cccc(Oc2cc3c4c(cc(Oc5cccc(C(C)C)c5)c5c6c(Oc7cccc(C(C)C)c7)cc7c8c(cc(Oc9cccc(C(C)C)c9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2ccccc2)C2CCCC2)C7=O)C(=O)N(C(C(=O)Nc2ccccc2)C2CCCC2)C3=O)c1.
What is the InChIKey of 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide?
The InChIKey is YUDPSYQWMJKGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80N4O10/c1-47(2)53-27-19-35-59(39-53)97-67-43-63-71-64(84(94)89(83(63)93)79(51-23-15-16-24-51)81(91)87-57-31-11-9-12-32-57)45-69(99-61-37-21-29-55(41-61)49(5)6)75-76-70(100-62-38-22-30-56(42-62)50(7)8)46-66-72-65(44-68(74(78(72)76)73(67)77(71)75)98-60-36-20-28-54(40-60)48(3)4)85(95)90(86(66)96)80(52-25-17-18-26-52)82(92)88-58-33-13-10-14-34-58/h9-14,19-22,27-52,79-80H,15-18,23-26H2,1-8H3,(H,87,91)(H,88,92).
What are the key properties of 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide?
2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide has a molecular weight of 1329.60 g/mol, XLogP of 20.99, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-(2-anilino-1-cyclopentyl-2-oxoethyl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-cyclopentyl-N-phenylacetamide is sourced from PubChem (CID 167319914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).