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

C82H74Cl2N4O10 — CID 167319953

IUPAC2-[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
SMILESCCCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)c2cc(Oc3ccc(C(C)C)cc3)c3c4c(Oc5ccc(C(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)C)cc7)c(c7c(Oc8ccc(C(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC)C(=O)Nc1cccc(Cl)c1)C5=O
InChIInChI=1S/C82H74Cl2N4O10/c1-11-15-63(77(89)85-53-19-13-17-51(83)37-53)87-79(91)59-39-65(95-55-29-21-47(22-30-55)43(3)4)71-73-67(97-57-33-25-49(26-34-57)45(7)8)41-61-70-62(82(94)88(81(61)93)64(16-12-2)78(90)86-54-20-14-18-52(84)38-54)42-68(98-58-35-27-50(28-36-58)46(9)10)74(76(70)73)72-66(40-60(80(87)92)69(59)75(71)72)96-56-31-23-48(24-32-56)44(5)6/h13-14,17-46,63-64H,11-12,15-16H2,1-10H3,(H,85,89)(H,86,90)
InChIKeyBIGULOBEZDSQEA-UHFFFAOYSA-N
MW1346.42 g/mol
LogP21.51
Rot. Bonds22

About 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

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 (PubChem CID 167319953) has the molecular formula C82H74Cl2N4O10 and a molecular weight of 1346.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167319953
Molecular FormulaC82H74Cl2N4O10
Molecular Weight1346.42 g/mol
Exact Mass1344.48
IUPAC Name2-[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
SMILESCCCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)c2cc(Oc3ccc(C(C)C)cc3)c3c4c(Oc5ccc(C(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)C)cc7)c(c7c(Oc8ccc(C(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC)C(=O)Nc1cccc(Cl)c1)C5=O
InChIInChI=1S/C82H74Cl2N4O10/c1-11-15-63(77(89)85-53-19-13-17-51(83)37-53)87-79(91)59-39-65(95-55-29-21-47(22-30-55)43(3)4)71-73-67(97-57-33-25-49(26-34-57)45(7)8)41-61-70-62(82(94)88(81(61)93)64(16-12-2)78(90)86-54-20-14-18-52(84)38-54)42-68(98-58-35-27-50(28-36-58)46(9)10)74(76(70)73)72-66(40-60(80(87)92)69(59)75(71)72)96-56-31-23-48(24-32-56)44(5)6/h13-14,17-46,63-64H,11-12,15-16H2,1-10H3,(H,85,89)(H,86,90)
InChIKeyBIGULOBEZDSQEA-UHFFFAOYSA-N
XLogP21.51
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001346.42
LogP ≤ 521.51
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-[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 with MolForge

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Related Compounds

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
N-[4-(oxiran-2-ylmethoxy)phenyl]-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(oxiran-2-ylmethoxy)anilino]-1-oxopentan-2-yl]-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]pentanamide
CID 166049830
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
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281
[3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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]hexanoate
CID 167210823
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-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate
CID 166049332
2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)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]-N-(4-chlorophenyl)-3-methylbutanamide
CID 174027596
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
N-(3-chlorophenyl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207322
2-bromo-N-(3-chlorophenyl)pentanamide
CID 19256824
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-methoxyphenyl)propyl]azanium
CID 8646046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)c2cc(Oc3ccc(C(C)C)cc3)c3c4c(Oc5ccc(C(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)C)cc7)c(c7c(Oc8ccc(C(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC)C(=O)Nc1cccc(Cl)c1)C5=O.
What is the InChIKey of 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?
The InChIKey is BIGULOBEZDSQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74Cl2N4O10/c1-11-15-63(77(89)85-53-19-13-17-51(83)37-53)87-79(91)59-39-65(95-55-29-21-47(22-30-55)43(3)4)71-73-67(97-57-33-25-49(26-34-57)45(7)8)41-61-70-62(82(94)88(81(61)93)64(16-12-2)78(90)86-54-20-14-18-52(84)38-54)42-68(98-58-35-27-50(28-36-58)46(9)10)74(76(70)73)72-66(40-60(80(87)92)69(59)75(71)72)96-56-31-23-48(24-32-56)44(5)6/h13-14,17-46,63-64H,11-12,15-16H2,1-10H3,(H,85,89)(H,86,90).
What are the key properties of 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?
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 has a molecular weight of 1346.42 g/mol, XLogP of 21.51, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167319953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).