3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide

C129H113N9O18 — CID 167694155

About 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide

3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide (PubChem CID 167694155) has the molecular formula C129H113N9O18 and a molecular weight of 2077.37 g/mol. Its IUPAC name is 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide
• PubChem CID: 167694155
• Molecular Formula: C129H113N9O18
• Molecular Weight: 2077.37 g/mol
• Exact Mass: 2075.82
• IUPAC Name: 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide
• SMILES: O=C(CCC1CO1)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/C129H113N9O18/c139-108(46-45-98-72-149-98)86-29-13-21-78(57-86)82-25-17-41-94(61-82)153-109-65-102-113-103(125(144)137(124(102)143)106(55-76-47-51-130-52-48-76)128(147)135(90-33-5-1-6-34-90)91-35-7-2-8-36-91)67-111(155-96-43-19-27-84(63-96)80-23-15-31-88(59-80)122(141)133-70-100-74-151-100)117-118-112(156-97-44-20-28-85(64-97)81-24-16-32-89(60-81)123(142)134-71-101-75-152-101)68-105-114-104(126(145)138(127(105)146)107(56-77-49-53-131-54-50-77)129(148)136(92-37-9-3-10-38-92)93-39-11-4-12-40-93)66-110(116(120(114)118)115(109)119(113)117)154-95-42-18-26-83(62-95)79-22-14-30-87(58-79)121(140)132-69-99-73-150-99/h1,5-6,13-34,41-44,47-54,57-68,91-93,98-101,106-107H,2-4,7-12,35-40,45-46,55-56,69-75H2,(H,132,140)(H,133,141)(H,134,142)
• InChIKey: BNHGTVBIFPVRNL-UHFFFAOYSA-N
• XLogP: 23.39
• TPSA: 332.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2077.37
LogP ≤ 5	23.39
H-Bond Donors ≤ 5	3
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 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide?

The IUPAC name of 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide (CID 167694155) is 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide?

The canonical SMILES for 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide is O=C(CCC1CO1)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 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide?

The InChIKey is BNHGTVBIFPVRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C129H113N9O18/c139-108(46-45-98-72-149-98)86-29-13-21-78(57-86)82-25-17-41-94(61-82)153-109-65-102-113-103(125(144)137(124(102)143)106(55-76-47-51-130-52-48-76)128(147)135(90-33-5-1-6-34-90)91-35-7-2-8-36-91)67-111(155-96-43-19-27-84(63-96)80-23-15-31-88(59-80)122(141)133-70-100-74-151-100)117-118-112(156-97-44-20-28-85(64-97)81-24-16-32-89(60-81)123(142)134-71-101-75-152-101)68-105-114-104(126(145)138(127(105)146)107(56-77-49-53-131-54-50-77)129(148)136(92-37-9-3-10-38-92)93-39-11-4-12-40-93)66-110(116(120(114)118)115(109)119(113)117)154-95-42-18-26-83(62-95)79-22-14-30-87(58-79)121(140)132-69-99-73-150-99/h1,5-6,13-34,41-44,47-54,57-68,91-93,98-101,106-107H,2-4,7-12,35-40,45-46,55-56,69-75H2,(H,132,140)(H,133,141)(H,134,142).

What are the key properties of 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide?

3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide has a molecular weight of 2077.37 g/mol, XLogP of 23.39, 37 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[18-[1-(N-cyclohexylanilino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-7-[1-(dicyclohexylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-22,26-bis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-14-[3-[3-[3-(oxiran-2-yl)propanoyl]phenyl]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]-N-(oxiran-2-ylmethyl)benzamide is sourced from PubChem (CID 167694155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).