N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide

C128H94N10O18 — CID 166049276

About N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide

N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide (PubChem CID 166049276) has the molecular formula C128H94N10O18 and a molecular weight of 2060.21 g/mol. Its IUPAC name is N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide.

Molecular Properties

• Compound Name: N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide
• PubChem CID: 166049276
• Molecular Formula: C128H94N10O18
• Molecular Weight: 2060.21 g/mol
• Exact Mass: 2058.67
• IUPAC Name: N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide
• SMILES: O=C(NCC1CO1)c1cccc(-c2cccc(Oc3cc4c5c(cc(Oc6cccc(-c7cccc(C(=O)NCC8CO8)c7)c6)c6c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc8c9c(cc(Oc%10cccc(-c%11cccc(C(=O)NCC%12CO%12)c%11)c%10)c(c3c56)c97)C(=O)N(C(Cc3ccncc3)C(=O)N(c3ccccc3)c3ccccc3)C8=O)C(=O)N(C(Cc3ccncc3)C(=O)N(c3ccccc3)c3ccccc3)C4=O)c2)c1
• InChI: InChI=1S/C128H94N10O18/c139-119(131-67-97-71-149-97)85-29-13-21-77(55-85)81-25-17-41-93(59-81)153-107-63-101-111-102(124(144)137(123(101)143)105(53-75-45-49-129-50-46-75)127(147)135(89-33-5-1-6-34-89)90-35-7-2-8-36-90)64-108(154-94-42-18-26-82(60-94)78-22-14-30-86(56-78)120(140)132-68-98-72-150-98)114-116-110(156-96-44-20-28-84(62-96)80-24-16-32-88(58-80)122(142)134-70-100-74-152-100)66-104-112-103(125(145)138(126(104)146)106(54-76-47-51-130-52-48-76)128(148)136(91-37-9-3-10-38-91)92-39-11-4-12-40-92)65-109(115(118(112)116)113(107)117(111)114)155-95-43-19-27-83(61-95)79-23-15-31-87(57-79)121(141)133-69-99-73-151-99/h1-52,55-66,97-100,105-106H,53-54,67-74H2,(H,131,139)(H,132,140)(H,133,141)(H,134,142)
• InChIKey: WLGRIKIDFUJAFP-UHFFFAOYSA-N
• XLogP: 22.02
• TPSA: 344.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.21
LogP ≤ 5	22.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide?

The IUPAC name of N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide (CID 166049276) is N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide.

What is the SMILES notation for N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide?

The canonical SMILES for N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide is O=C(NCC1CO1)c1cccc(-c2cccc(Oc3cc4c5c(cc(Oc6cccc(-c7cccc(C(=O)NCC8CO8)c7)c6)c6c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc8c9c(cc(Oc%10cccc(-c%11cccc(C(=O)NCC%12CO%12)c%11)c%10)c(c3c56)c97)C(=O)N(C(Cc3ccncc3)C(=O)N(c3ccccc3)c3ccccc3)C8=O)C(=O)N(C(Cc3ccncc3)C(=O)N(c3ccccc3)c3ccccc3)C4=O)c2)c1.

What is the InChIKey of N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide?

The InChIKey is WLGRIKIDFUJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H94N10O18/c139-119(131-67-97-71-149-97)85-29-13-21-77(55-85)81-25-17-41-93(59-81)153-107-63-101-111-102(124(144)137(123(101)143)105(53-75-45-49-129-50-46-75)127(147)135(89-33-5-1-6-34-89)90-35-7-2-8-36-90)64-108(154-94-42-18-26-82(60-94)78-22-14-30-86(56-78)120(140)132-68-98-72-150-98)114-116-110(156-96-44-20-28-84(62-96)80-24-16-32-88(58-80)122(142)134-70-100-74-152-100)66-104-112-103(125(145)138(126(104)146)106(54-76-47-51-130-52-48-76)128(148)136(91-37-9-3-10-38-91)92-39-11-4-12-40-92)65-109(115(118(112)116)113(107)117(111)114)155-95-43-19-27-83(61-95)79-23-15-31-87(57-79)121(141)133-69-99-73-151-99/h1-52,55-66,97-100,105-106H,53-54,67-74H2,(H,131,139)(H,132,140)(H,133,141)(H,134,142).

What are the key properties of N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide?

N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide has a molecular weight of 2060.21 g/mol, XLogP of 22.02, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide is sourced from PubChem (CID 166049276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).