N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide

C124H120N8O18S2 — CID 166049130

About N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide

N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide (PubChem CID 166049130) has the molecular formula C124H120N8O18S2 and a molecular weight of 2074.50 g/mol. Its IUPAC name is N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide
• PubChem CID: 166049130
• Molecular Formula: C124H120N8O18S2
• Molecular Weight: 2074.50 g/mol
• Exact Mass: 2072.82
• IUPAC Name: N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide
• SMILES: CC(C)(CN(CC1CO1)CC1CO1)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CN(CC6CO6)CC6CO6)cc5)c5c6c(Oc7ccc(C(C)(C)CN(CC8CO8)CC8CO8)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CN(CC%10CO%10)CC%10CO%10)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(c2ccccc2)c2ccccc2)c2cccs2)C7=O)C(=O)N(C(C(=O)N(c2ccccc2)c2ccccc2)c2cccs2)C3=O)cc1
• InChI: InChI=1S/C124H120N8O18S2/c1-121(2,71-125(55-87-63-139-87)56-88-64-140-88)75-33-41-83(42-34-75)147-99-51-95-105-96(116(134)131(115(95)133)113(103-31-21-49-151-103)119(137)129(79-23-13-9-14-24-79)80-25-15-10-16-26-80)53-101(149-85-45-37-77(38-46-85)123(5,6)73-127(59-91-67-143-91)60-92-68-144-92)109-110-102(150-86-47-39-78(40-48-86)124(7,8)74-128(61-93-69-145-93)62-94-70-146-94)54-98-106-97(117(135)132(118(98)136)114(104-32-22-50-152-104)120(138)130(81-27-17-11-18-28-81)82-29-19-12-20-30-82)52-100(108(112(106)110)107(99)111(105)109)148-84-43-35-76(36-44-84)122(3,4)72-126(57-89-65-141-89)58-90-66-142-90/h9-54,87-94,113-114H,55-74H2,1-8H3
• InChIKey: HJXYOWMMRQSALS-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 265.50 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 46
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.50
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide?

The IUPAC name of N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide (CID 166049130) is N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide?

The canonical SMILES for N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide is CC(C)(CN(CC1CO1)CC1CO1)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CN(CC6CO6)CC6CO6)cc5)c5c6c(Oc7ccc(C(C)(C)CN(CC8CO8)CC8CO8)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CN(CC%10CO%10)CC%10CO%10)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(c2ccccc2)c2ccccc2)c2cccs2)C7=O)C(=O)N(C(C(=O)N(c2ccccc2)c2ccccc2)c2cccs2)C3=O)cc1.

What is the InChIKey of N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide?

The InChIKey is HJXYOWMMRQSALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H120N8O18S2/c1-121(2,71-125(55-87-63-139-87)56-88-64-140-88)75-33-41-83(42-34-75)147-99-51-95-105-96(116(134)131(115(95)133)113(103-31-21-49-151-103)119(137)129(79-23-13-9-14-24-79)80-25-15-10-16-26-80)53-101(149-85-45-37-77(38-46-85)123(5,6)73-127(59-91-67-143-91)60-92-68-144-92)109-110-102(150-86-47-39-78(40-48-86)124(7,8)74-128(61-93-69-145-93)62-94-70-146-94)54-98-106-97(117(135)132(118(98)136)114(104-32-22-50-152-104)120(138)130(81-27-17-11-18-28-81)82-29-19-12-20-30-82)52-100(108(112(106)110)107(99)111(105)109)148-84-43-35-76(36-44-84)122(3,4)72-126(57-89-65-141-89)58-90-66-142-90/h9-54,87-94,113-114H,55-74H2,1-8H3.

What are the key properties of N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide?

N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide has a molecular weight of 2074.50 g/mol, XLogP of 21.94, 46 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)-1-thiophen-2-ylethyl]-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]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 166049130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).