3-[3-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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

C124H90N10O18 — CID 166049303

About 3-[3-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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 166049303) has the molecular formula C124H90N10O18 and a molecular weight of 2008.14 g/mol. Its IUPAC name is 3-[3-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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: 166049303
• Molecular Formula: C124H90N10O18
• Molecular Weight: 2008.14 g/mol
• Exact Mass: 2006.64
• IUPAC Name: 3-[3-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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(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)Nc3cccc5ccccc35)C8=O)C(=O)N(C(Cc3ccncc3)C(=O)Nc3cccc5ccccc35)C4=O)c2)c1
• InChI: InChI=1S/C124H90N10O18/c135-115(127-61-89-65-145-89)81-27-5-19-73(49-81)77-23-9-31-85(53-77)149-103-57-95-107-96(122(142)133(121(95)141)101(47-69-39-43-125-44-40-69)119(139)131-99-37-13-17-71-15-1-3-35-93(71)99)58-104(150-86-32-10-24-78(54-86)74-20-6-28-82(50-74)116(136)128-62-90-66-146-90)110-112-106(152-88-34-12-26-80(56-88)76-22-8-30-84(52-76)118(138)130-64-92-68-148-92)60-98-108-97(123(143)134(124(98)144)102(48-70-41-45-126-46-42-70)120(140)132-100-38-14-18-72-16-2-4-36-94(72)100)59-105(111(114(108)112)109(103)113(107)110)151-87-33-11-25-79(55-87)75-21-7-29-83(51-75)117(137)129-63-91-67-147-91/h1-46,49-60,89-92,101-102H,47-48,61-68H2,(H,127,135)(H,128,136)(H,129,137)(H,130,138)(H,131,139)(H,132,140)
• InChIKey: KAKHIYCVLXJHAV-UHFFFAOYSA-N
• XLogP: 20.88
• TPSA: 362.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2008.14
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	6
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-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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 166049303) is 3-[3-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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(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)Nc3cccc5ccccc35)C8=O)C(=O)N(C(Cc3ccncc3)C(=O)Nc3cccc5ccccc35)C4=O)c2)c1.

What is the InChIKey of 3-[3-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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 KAKHIYCVLXJHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H90N10O18/c135-115(127-61-89-65-145-89)81-27-5-19-73(49-81)77-23-9-31-85(53-77)149-103-57-95-107-96(122(142)133(121(95)141)101(47-69-39-43-125-44-40-69)119(139)131-99-37-13-17-71-15-1-3-35-93(71)99)58-104(150-86-32-10-24-78(54-86)74-20-6-28-82(50-74)116(136)128-62-90-66-146-90)110-112-106(152-88-34-12-26-80(56-88)76-22-8-30-84(52-76)118(138)130-64-92-68-148-92)60-98-108-97(123(143)134(124(98)144)102(48-70-41-45-126-46-42-70)120(140)132-100-38-14-18-72-16-2-4-36-94(72)100)59-105(111(114(108)112)109(103)113(107)110)151-87-33-11-25-79(55-87)75-21-7-29-83(51-75)117(137)129-63-91-67-147-91/h1-46,49-60,89-92,101-102H,47-48,61-68H2,(H,127,135)(H,128,136)(H,129,137)(H,130,138)(H,131,139)(H,132,140).

What are the key properties of 3-[3-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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 2008.14 g/mol, XLogP of 20.88, 34 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[7,18-bis[1-(naphthalen-1-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)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 166049303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).