[4-[(3S)-3-[[(2S)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 160944522) has the molecular formula C79H86N8O14 and a molecular weight of 1371.60 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
PubChem CID	160944522
Molecular Formula	C79H86N8O14
Molecular Weight	1371.60 g/mol
Exact Mass	1370.63
IUPAC Name	[4-[(3S)-3-[[(2S)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7C(C)C)-c7ccccc76)C(C)C)cc5)cc4CC[C@@H]3C2)cc1
InChI	InChI=1S/C79H86N8O14/c1-46(2)60(37-56(88)26-29-71(90)84-42-53-14-9-10-15-58(53)73-72(81-82-87(73)47(3)4)59-16-11-12-17-63(59)84)74(91)80-48(5)66(89)34-49-18-20-50(21-19-49)44-101-78(95)86-64-40-70(68(98-8)39-62(64)76(93)85-45-79(30-31-79)41-65(85)77(86)94)100-33-13-32-99-69-36-52-22-25-55-35-54(51-23-27-57(96-6)28-24-51)43-83(55)75(92)61(52)38-67(69)97-7/h9-12,14-21,23-24,27-28,36,38-40,43,46-48,55,60,65,77,94H,13,22,25-26,29-35,37,41-42,44-45H2,1-8H3,(H,80,91)/t48-,55+,60-,65-,77?/m0/s1
InChIKey	DMDJANPSKWWFOS-JGFAKKOLSA-N
XLogP	11.91
TPSA	250.80 Å²
H-Bond Donors	2
H-Bond Acceptors	17
Rotatable Bonds	24
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.60
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze [4-[(3S)-3-[[(2S)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 160944522) is [4-[(3S)-3-[[(2S)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7C(C)C)-c7ccccc76)C(C)C)cc5)cc4CC[C@@H]3C2)cc1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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 DMDJANPSKWWFOS-JGFAKKOLSA-N. The full InChI is InChI=1S/C79H86N8O14/c1-46(2)60(37-56(88)26-29-71(90)84-42-53-14-9-10-15-58(53)73-72(81-82-87(73)47(3)4)59-16-11-12-17-63(59)84)74(91)80-48(5)66(89)34-49-18-20-50(21-19-49)44-101-78(95)86-64-40-70(68(98-8)39-62(64)76(93)85-45-79(30-31-79)41-65(85)77(86)94)100-33-13-32-99-69-36-52-22-25-55-35-54(51-23-27-57(96-6)28-24-51)43-83(55)75(92)61(52)38-67(69)97-7/h9-12,14-21,23-24,27-28,36,38-40,43,46-48,55,60,65,77,94H,13,22,25-26,29-35,37,41-42,44-45H2,1-8H3,(H,80,91)/t48-,55+,60-,65-,77?/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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)-4,7-dioxo-2-propan-2-yl-7-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)heptanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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 160944522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).