N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide

C62H65N7O12 — CID 157195384

IUPACN-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN3C(=O)C=CC3=O)c1)CC[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C62H65N7O12/c1-36(64-56(71)18-10-7-14-46(70)15-11-23-67-57(72)21-22-58(67)73)59(74)65-37(2)60(75)66-43-25-38(34-80-54-29-40-19-20-44-27-41-12-5-8-16-50(41)68(44)61(76)47(40)30-52(54)78-3)24-39(26-43)35-81-55-32-49-48(31-53(55)79-4)62(77)69-45(33-63-49)28-42-13-6-9-17-51(42)69/h5-6,8-9,12-13,16-17,21-22,24-26,29-32,36-37,44-45,63H,7,10-11,14-15,18-20,23,27-28,33-35H2,1-4H3,(H,64,71)(H,65,74)(H,66,75)/t36-,37-,44+,45-/m0/s1
InChIKeyJZEZAJHPMQGHJQ-NMIOFHCESA-N
MW1100.24 g/mol
LogP7.16
Rot. Bonds22

About N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide

N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide (PubChem CID 157195384) has the molecular formula C62H65N7O12 and a molecular weight of 1100.24 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide
PubChem CID157195384
Molecular FormulaC62H65N7O12
Molecular Weight1100.24 g/mol
Exact Mass1099.47
IUPAC NameN-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN3C(=O)C=CC3=O)c1)CC[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C62H65N7O12/c1-36(64-56(71)18-10-7-14-46(70)15-11-23-67-57(72)21-22-58(67)73)59(74)65-37(2)60(75)66-43-25-38(34-80-54-29-40-19-20-44-27-41-12-5-8-16-50(41)68(44)61(76)47(40)30-52(54)78-3)24-39(26-43)35-81-55-32-49-48(31-53(55)79-4)62(77)69-45(33-63-49)28-42-13-6-9-17-51(42)69/h5-6,8-9,12-13,16-17,21-22,24-26,29-32,36-37,44-45,63H,7,10-11,14-15,18-20,23,27-28,33-35H2,1-4H3,(H,64,71)(H,65,74)(H,66,75)/t36-,37-,44+,45-/m0/s1
InChIKeyJZEZAJHPMQGHJQ-NMIOFHCESA-N
XLogP7.16
TPSA231.32 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.24
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide with MolForge

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Related Compounds

methyl 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 126497058
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxoheptanamide
CID 146613681
N'-[1-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanediamide
CID 135272582
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 164803645
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethenoxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxoheptanamide
CID 155018322
N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide
CID 163882824
N-[(2S)-1-[[1-[3-[[2-methoxy-4-methyl-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 134445040
N'-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-2-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanediamide
CID 139417669
(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 166959678
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]heptanamide
CID 170119930
N-[(2S,5R)-6-[3-[[(12aR)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide;yttrium
CID 165018994
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxooctanamide
CID 158295989

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide (CID 157195384) is N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN3C(=O)C=CC3=O)c1)CC[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide?
The InChIKey is JZEZAJHPMQGHJQ-NMIOFHCESA-N. The full InChI is InChI=1S/C62H65N7O12/c1-36(64-56(71)18-10-7-14-46(70)15-11-23-67-57(72)21-22-58(67)73)59(74)65-37(2)60(75)66-43-25-38(34-80-54-29-40-19-20-44-27-41-12-5-8-16-50(41)68(44)61(76)47(40)30-52(54)78-3)24-39(26-43)35-81-55-32-49-48(31-53(55)79-4)62(77)69-45(33-63-49)28-42-13-6-9-17-51(42)69/h5-6,8-9,12-13,16-17,21-22,24-26,29-32,36-37,44-45,63H,7,10-11,14-15,18-20,23,27-28,33-35H2,1-4H3,(H,64,71)(H,65,74)(H,66,75)/t36-,37-,44+,45-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide?
N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide has a molecular weight of 1100.24 g/mol, XLogP of 7.16, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide is sourced from PubChem (CID 157195384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).