N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide

C86H62N6O10 — CID 167320052

About N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide

N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide (PubChem CID 167320052) has the molecular formula C86H62N6O10 and a molecular weight of 1339.47 g/mol. Its IUPAC name is N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide.

Molecular Properties

• Compound Name: N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide
• PubChem CID: 167320052
• Molecular Formula: C86H62N6O10
• Molecular Weight: 1339.47 g/mol
• Exact Mass: 1338.45
• IUPAC Name: N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide
• SMILES: CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2[nH]1)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1cc2ccccc2[nH]1)C(=O)N(C)Cc1ccccc1)C5=O
• InChI: InChI=1S/C86H62N6O10/c1-89(49-51-25-9-3-10-26-51)85(97)67(43-55-41-53-29-21-23-39-65(53)87-55)91-81(93)61-45-69(99-57-31-13-5-14-32-57)75-77-71(101-59-35-17-7-18-36-59)47-63-74-64(84(96)92(83(63)95)68(44-56-42-54-30-22-24-40-66(54)88-56)86(98)90(2)50-52-27-11-4-12-28-52)48-72(102-60-37-19-8-20-38-60)78(80(74)77)76-70(100-58-33-15-6-16-34-58)46-62(82(91)94)73(61)79(75)76/h3-42,45-48,67-68,87-88H,43-44,49-50H2,1-2H3
• InChIKey: REYRQSXXHRFISD-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 183.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.47
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide?

The IUPAC name of N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide (CID 167320052) is N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide.

What is the SMILES notation for N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide?

The canonical SMILES for N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide is CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2[nH]1)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1cc2ccccc2[nH]1)C(=O)N(C)Cc1ccccc1)C5=O.

What is the InChIKey of N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide?

The InChIKey is REYRQSXXHRFISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H62N6O10/c1-89(49-51-25-9-3-10-26-51)85(97)67(43-55-41-53-29-21-23-39-65(53)87-55)91-81(93)61-45-69(99-57-31-13-5-14-32-57)75-77-71(101-59-35-17-7-18-36-59)47-63-74-64(84(96)92(83(63)95)68(44-56-42-54-30-22-24-40-66(54)88-56)86(98)90(2)50-52-27-11-4-12-28-52)48-72(102-60-37-19-8-20-38-60)78(80(74)77)76-70(100-58-33-15-6-16-34-58)46-62(82(91)94)73(61)79(75)76/h3-42,45-48,67-68,87-88H,43-44,49-50H2,1-2H3.

What are the key properties of N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide?

N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide has a molecular weight of 1339.47 g/mol, XLogP of 17.60, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide is sourced from PubChem (CID 167320052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).