[4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 163913476) has the molecular formula C86H97N9O16 and a molecular weight of 1512.77 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

Compound Name	[4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
PubChem CID	163913476
Molecular Formula	C86H97N9O16
Molecular Weight	1512.77 g/mol
Exact Mass	1511.71
IUPAC Name	[4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
SMILES	COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5[C@H](O)N6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N6Cc7ccccc7-c7nnn(C(C)C)c7-c7ccccc76)C(C)C)cc5)cc4CC[C@@H]3C2)cc1
InChI	InChI=1S/C86H97N9O16/c1-51(2)66(41-62(97)46-87-77(99)32-28-61(96)29-33-78(100)92-47-58-16-10-11-17-64(58)79-80(95(52(3)4)90-89-79)65-18-12-13-19-69(65)92)81(101)88-53(5)72(98)38-54-20-22-55(23-21-54)49-111-85(105)94-70-44-76(74(108-8)43-68(70)83(103)93-50-86(34-35-86)45-71(93)84(94)104)110-37-15-9-14-36-109-75-40-57-24-27-60-39-59(56-25-30-63(106-6)31-26-56)48-91(60)82(102)67(57)42-73(75)107-7/h10-13,16-23,25-26,30-31,40,42-44,48,51-53,60,66,71,84,104H,9,14-15,24,27-29,32-39,41,45-47,49-50H2,1-8H3,(H,87,99)(H,88,101)/t53-,60+,66-,71-,84-/m0/s1
InChIKey	FEUAXLIYSMMJTN-WDPBWGJFSA-N
XLogP	12.16
TPSA	296.97 Å²
H-Bond Donors	3
H-Bond Acceptors	19
Rotatable Bonds	31
Heavy Atoms	111
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.77
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 163913476) is [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5[C@H](O)N6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N6Cc7ccccc7-c7nnn(C(C)C)c7-c7ccccc76)C(C)C)cc5)cc4CC[C@@H]3C2)cc1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is FEUAXLIYSMMJTN-WDPBWGJFSA-N. The full InChI is InChI=1S/C86H97N9O16/c1-51(2)66(41-62(97)46-87-77(99)32-28-61(96)29-33-78(100)92-47-58-16-10-11-17-64(58)79-80(95(52(3)4)90-89-79)65-18-12-13-19-69(65)92)81(101)88-53(5)72(98)38-54-20-22-55(23-21-54)49-111-85(105)94-70-44-76(74(108-8)43-68(70)83(103)93-50-86(34-35-86)45-71(93)84(94)104)110-37-15-9-14-36-109-75-40-57-24-27-60-39-59(56-25-30-63(106-6)31-26-56)48-91(60)82(102)67(57)42-73(75)107-7/h10-13,16-23,25-26,30-31,40,42-44,48,51-53,60,66,71,84,104H,9,14-15,24,27-29,32-39,41,45-47,49-50H2,1-8H3,(H,87,99)(H,88,101)/t53-,60+,66-,71-,84-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-5-[[4,7-dioxo-7-(5-propan-2-yl-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)heptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 163913476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).