[4-[(3S)-3-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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 167634815) has the molecular formula C88H102N10O14 and a molecular weight of 1523.84 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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	167634815
Molecular Formula	C88H102N10O14
Molecular Weight	1523.84 g/mol
Exact Mass	1522.76
IUPAC Name	[4-[(3S)-3-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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	[H]/N=C(\N)CCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@H](CC)CC(=O)CCCCCC(=O)CCC(=O)N6Cc7ccccc7-c7nnn(C(C)C)c7-c7ccccc76)cc5)cc4CC[C@@H]3C2)cc1
InChI	InChI=1S/C88H102N10O14/c1-7-59(44-66(100)20-11-8-10-19-65(99)35-37-80(102)95-50-62-18-12-13-21-67(62)81-82(98(54(2)3)93-92-81)68-22-14-15-23-71(68)95)83(103)91-55(4)74(101)42-57-24-26-58(27-25-57)52-112-87(107)97-72-48-78(76(109-6)47-70(72)85(105)96-53-88(38-39-88)49-73(96)86(97)106)111-41-17-9-16-40-110-77-45-61-33-34-64-43-63(51-94(64)84(104)69(61)46-75(77)108-5)60-31-28-56(29-32-60)30-36-79(89)90/h12-15,18,21-29,31-32,45-48,51,54-55,59,64,73,86,106H,7-11,16-17,19-20,30,33-44,49-50,52-53H2,1-6H3,(H3,89,90)(H,91,103)/t55-,59+,64+,73-,86?/m0/s1
InChIKey	YQIFGVCNJYONCT-GSKFXZLQSA-N
XLogP	13.83
TPSA	308.51 Å²
H-Bond Donors	4
H-Bond Acceptors	18
Rotatable Bonds	34
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.84
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-[(3S)-3-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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 167634815) is [4-[(3S)-3-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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 [H]/N=C(\N)CCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@H](CC)CC(=O)CCCCCC(=O)CCC(=O)N6Cc7ccccc7-c7nnn(C(C)C)c7-c7ccccc76)cc5)cc4CC[C@@H]3C2)cc1.

What is the InChIKey of [4-[(3S)-3-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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 YQIFGVCNJYONCT-GSKFXZLQSA-N. The full InChI is InChI=1S/C88H102N10O14/c1-7-59(44-66(100)20-11-8-10-19-65(99)35-37-80(102)95-50-62-18-12-13-21-67(62)81-82(98(54(2)3)93-92-81)68-22-14-15-23-71(68)95)83(103)91-55(4)74(101)42-57-24-26-58(27-25-57)52-112-87(107)97-72-48-78(76(109-6)47-70(72)85(105)96-53-88(38-39-88)49-73(96)86(97)106)111-41-17-9-16-40-110-77-45-61-33-34-64-43-63(51-94(64)84(104)69(61)46-75(77)108-5)60-31-28-56(29-32-60)30-36-79(89)90/h12-15,18,21-29,31-32,45-48,51,54-55,59,64,73,86,106H,7-11,16-17,19-20,30,33-44,49-50,52-53H2,1-6H3,(H3,89,90)(H,91,103)/t55-,59+,64+,73-,86?/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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-[[(2R)-2-ethyl-4,10,13-trioxo-13-(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)tridecanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-8-[4-(3-amino-3-iminopropyl)phenyl]-2-methoxy-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 167634815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).