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

C84H80N4O10 — CID 167320035

IUPACN-(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
SMILESCC(C)CNC(=O)C(c1ccccc1)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(C(=O)NCC(C)C)c1ccccc1)C5=O
InChIInChI=1S/C84H80N4O10/c1-45(2)43-85-79(89)77(55-19-15-13-16-20-55)87-81(91)61-39-65(95-57-31-23-51(24-32-57)47(5)6)71-73-67(97-59-35-27-53(28-36-59)49(9)10)41-63-70-64(84(94)88(83(63)93)78(56-21-17-14-18-22-56)80(90)86-44-46(3)4)42-68(98-60-37-29-54(30-38-60)50(11)12)74(76(70)73)72-66(40-62(82(87)92)69(61)75(71)72)96-58-33-25-52(26-34-58)48(7)8/h13-42,45-50,77-78H,43-44H2,1-12H3,(H,85,89)(H,86,90)
InChIKeyUJELNNHHUUPWFH-UHFFFAOYSA-N
MW1305.58 g/mol
LogP19.62
Rot. Bonds22

About 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

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 (PubChem CID 167320035) has the molecular formula C84H80N4O10 and a molecular weight of 1305.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID167320035
Molecular FormulaC84H80N4O10
Molecular Weight1305.58 g/mol
Exact Mass1304.59
IUPAC NameN-(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
SMILESCC(C)CNC(=O)C(c1ccccc1)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(C(=O)NCC(C)C)c1ccccc1)C5=O
InChIInChI=1S/C84H80N4O10/c1-45(2)43-85-79(89)77(55-19-15-13-16-20-55)87-81(91)61-39-65(95-57-31-23-51(24-32-57)47(5)6)71-73-67(97-59-35-27-53(28-36-59)49(9)10)41-63-70-64(84(94)88(83(63)93)78(56-21-17-14-18-22-56)80(90)86-44-46(3)4)42-68(98-60-37-29-54(30-38-60)50(11)12)74(76(70)73)72-66(40-62(82(87)92)69(61)75(71)72)96-58-33-25-52(26-34-58)48(7)8/h13-42,45-50,77-78H,43-44H2,1-12H3,(H,85,89)(H,86,90)
InChIKeyUJELNNHHUUPWFH-UHFFFAOYSA-N
XLogP19.62
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.58
LogP ≤ 519.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CNC(=O)C(c1ccccc1)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(C(=O)NCC(C)C)c1ccccc1)C5=O.
What is the InChIKey of 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?
The InChIKey is UJELNNHHUUPWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H80N4O10/c1-45(2)43-85-79(89)77(55-19-15-13-16-20-55)87-81(91)61-39-65(95-57-31-23-51(24-32-57)47(5)6)71-73-67(97-59-35-27-53(28-36-59)49(9)10)41-63-70-64(84(94)88(83(63)93)78(56-21-17-14-18-22-56)80(90)86-44-46(3)4)42-68(98-60-37-29-54(30-38-60)50(11)12)74(76(70)73)72-66(40-62(82(87)92)69(61)75(71)72)96-58-33-25-52(26-34-58)48(7)8/h13-42,45-50,77-78H,43-44H2,1-12H3,(H,85,89)(H,86,90).
What are the key properties of 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?
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 has a molecular weight of 1305.58 g/mol, XLogP of 19.62, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167320035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).