N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide

C102H100N4O20 — CID 166049069

IUPACN,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide
SMILESO=C1c2cc(Oc3cccc(OCC4CO4)c3)c3c4c(Oc5cccc(OCC6CO6)c5)cc5c6c(cc(Oc7cccc(OCC8CO8)c7)c(c7c(Oc8cccc(OCC9CO9)c8)cc(c2c37)C(=O)N1C(Cc1ccc(O)cc1)C(=O)N(C1CCCCC1)C1CCCCC1)c64)C(=O)N(C(Cc1ccc(O)cc1)C(=O)N(C1CCCCC1)C1CCCCC1)C5=O
InChIInChI=1S/C102H100N4O20/c107-65-37-33-59(34-38-65)41-83(101(113)103(61-17-5-1-6-18-61)62-19-7-2-8-20-62)105-97(109)79-47-85(123-71-29-13-25-67(43-71)115-51-75-55-119-75)91-93-87(125-73-31-15-27-69(45-73)117-53-77-57-121-77)49-81-90-82(100(112)106(99(81)111)84(42-60-35-39-66(108)40-36-60)102(114)104(63-21-9-3-10-22-63)64-23-11-4-12-24-64)50-88(126-74-32-16-28-70(46-74)118-54-78-58-122-78)94(96(90)93)92-86(48-80(98(105)110)89(79)95(91)92)124-72-30-14-26-68(44-72)116-52-76-56-120-76/h13-16,25-40,43-50,61-64,75-78,83-84,107-108H,1-12,17-24,41-42,51-58H2
InChIKeyVUYABFXVVOZRGB-UHFFFAOYSA-N
MW1701.93 g/mol
LogP18.83
Rot. Bonds32

About N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide

N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 166049069) has the molecular formula C102H100N4O20 and a molecular weight of 1701.93 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID166049069
Molecular FormulaC102H100N4O20
Molecular Weight1701.93 g/mol
Exact Mass1700.69
IUPAC NameN,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide
SMILESO=C1c2cc(Oc3cccc(OCC4CO4)c3)c3c4c(Oc5cccc(OCC6CO6)c5)cc5c6c(cc(Oc7cccc(OCC8CO8)c7)c(c7c(Oc8cccc(OCC9CO9)c8)cc(c2c37)C(=O)N1C(Cc1ccc(O)cc1)C(=O)N(C1CCCCC1)C1CCCCC1)c64)C(=O)N(C(Cc1ccc(O)cc1)C(=O)N(C1CCCCC1)C1CCCCC1)C5=O
InChIInChI=1S/C102H100N4O20/c107-65-37-33-59(34-38-65)41-83(101(113)103(61-17-5-1-6-18-61)62-19-7-2-8-20-62)105-97(109)79-47-85(123-71-29-13-25-67(43-71)115-51-75-55-119-75)91-93-87(125-73-31-15-27-69(45-73)117-53-77-57-121-77)49-81-90-82(100(112)106(99(81)111)84(42-60-35-39-66(108)40-36-60)102(114)104(63-21-9-3-10-22-63)64-23-11-4-12-24-64)50-88(126-74-32-16-28-70(46-74)118-54-78-58-122-78)94(96(90)93)92-86(48-80(98(105)110)89(79)95(91)92)124-72-30-14-26-68(44-72)116-52-76-56-120-76/h13-16,25-40,43-50,61-64,75-78,83-84,107-108H,1-12,17-24,41-42,51-58H2
InChIKeyVUYABFXVVOZRGB-UHFFFAOYSA-N
XLogP18.83
TPSA279.80 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.93
LogP ≤ 518.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide (CID 166049069) is N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide is O=C1c2cc(Oc3cccc(OCC4CO4)c3)c3c4c(Oc5cccc(OCC6CO6)c5)cc5c6c(cc(Oc7cccc(OCC8CO8)c7)c(c7c(Oc8cccc(OCC9CO9)c8)cc(c2c37)C(=O)N1C(Cc1ccc(O)cc1)C(=O)N(C1CCCCC1)C1CCCCC1)c64)C(=O)N(C(Cc1ccc(O)cc1)C(=O)N(C1CCCCC1)C1CCCCC1)C5=O.
What is the InChIKey of N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is VUYABFXVVOZRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H100N4O20/c107-65-37-33-59(34-38-65)41-83(101(113)103(61-17-5-1-6-18-61)62-19-7-2-8-20-62)105-97(109)79-47-85(123-71-29-13-25-67(43-71)115-51-75-55-119-75)91-93-87(125-73-31-15-27-69(45-73)117-53-77-57-121-77)49-81-90-82(100(112)106(99(81)111)84(42-60-35-39-66(108)40-36-60)102(114)104(63-21-9-3-10-22-63)64-23-11-4-12-24-64)50-88(126-74-32-16-28-70(46-74)118-54-78-58-122-78)94(96(90)93)92-86(48-80(98(105)110)89(79)95(91)92)124-72-30-14-26-68(44-72)116-52-76-56-120-76/h13-16,25-40,43-50,61-64,75-78,83-84,107-108H,1-12,17-24,41-42,51-58H2.
What are the key properties of N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide?
N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 1701.93 g/mol, XLogP of 18.83, 32 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-[18-[1-(dicyclohexylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)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-7-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 166049069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).