[4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate

C85H96N8O16 — CID 164986600

About [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate

[4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 164986600) has the molecular formula C85H96N8O16 and a molecular weight of 1485.74 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 164986600
• Molecular Formula: C85H96N8O16
• Molecular Weight: 1485.74 g/mol
• Exact Mass: 1484.69
• IUPAC Name: [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: COc1ccc(C2C[C@H]3CCc4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5[C@H](O)C6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N6Cc7ccccc7-c7nnn(C)c7-c7ccccc76)C(C)C)cc5)c(OC)cc4C(=O)N3C2)cc1
• InChI: InChI=1S/C85H96N8O16/c1-50(2)64(40-60(95)45-86-75(97)31-27-59(94)28-32-76(98)92-46-56-15-9-10-16-62(56)78-79(90(4)89-88-78)63-17-11-12-18-68(63)92)81(100)87-51(3)70(96)37-52-19-21-53(22-20-52)48-109-84(103)77-66-42-74(72(106-7)43-67(66)83(102)93-49-85(33-34-85)44-69(93)80(77)99)108-36-14-8-13-35-107-73-39-55-23-26-58-38-57(54-24-29-61(104-5)30-25-54)47-91(58)82(101)65(55)41-71(73)105-6/h9-12,15-22,24-25,29-30,39,41-43,50-51,57-58,64,69,77,80,99H,8,13-14,23,26-28,31-38,40,44-49H2,1-7H3,(H,86,97)(H,87,100)/t51-,57?,58+,64-,69-,77?,80-/m0/s1
• InChIKey: DTWQZECXZUEFBV-YGEOTHIVSA-N
• XLogP: 10.58
• TPSA: 293.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.74
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate (CID 164986600) is [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate is COc1ccc(C2C[C@H]3CCc4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5[C@H](O)C6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N6Cc7ccccc7-c7nnn(C)c7-c7ccccc76)C(C)C)cc5)c(OC)cc4C(=O)N3C2)cc1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is DTWQZECXZUEFBV-YGEOTHIVSA-N. The full InChI is InChI=1S/C85H96N8O16/c1-50(2)64(40-60(95)45-86-75(97)31-27-59(94)28-32-76(98)92-46-56-15-9-10-16-62(56)78-79(90(4)89-88-78)63-17-11-12-18-68(63)92)81(100)87-51(3)70(96)37-52-19-21-53(22-20-52)48-109-84(103)77-66-42-74(72(106-7)43-67(66)83(102)93-49-85(33-34-85)44-69(93)80(77)99)108-36-14-8-13-35-107-73-39-55-23-26-58-38-57(54-24-29-61(104-5)30-25-54)47-91(58)82(101)65(55)41-71(73)105-6/h9-12,15-22,24-25,29-30,39,41-43,50-51,57-58,64,69,77,80,99H,8,13-14,23,26-28,31-38,40,44-49H2,1-7H3,(H,86,97)(H,87,100)/t51-,57?,58+,64-,69-,77?,80-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate?

[4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 1485.74 g/mol, XLogP of 10.58, 31 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-5-[[7-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 164986600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).