N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide

C51H53N9O6 — CID 159293909

IUPACN-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide
SMILESC=C1CCC[C@H](N2Cc3c(NC(=O)CCC(=O)CCCCCNC(=O)CNC4(c5ccc(-c6nc7ccn8c(=O)[nH]nc8c7cc6-c6ccccc6)cc5)CCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C51H53N9O6/c1-32-11-8-17-43(48(64)54-32)60-31-40-37(49(60)65)15-9-16-41(40)55-44(62)23-22-36(61)14-6-3-7-27-52-45(63)30-53-51(25-10-26-51)35-20-18-34(19-21-35)46-38(33-12-4-2-5-13-33)29-39-42(56-46)24-28-59-47(39)57-58-50(59)66/h2,4-5,9,12-13,15-16,18-21,24,28-29,43,53H,1,3,6-8,10-11,14,17,22-23,25-27,30-31H2,(H,52,63)(H,54,64)(H,55,62)(H,58,66)/t43-/m0/s1
InChIKeyAZRYXVIILCDYBX-QLKFWGTOSA-N
MW888.04 g/mol
LogP6.68
Rot. Bonds17

About N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide

N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide (PubChem CID 159293909) has the molecular formula C51H53N9O6 and a molecular weight of 888.04 g/mol. Its IUPAC name is N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide.

Molecular Properties

Compound NameN-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide
PubChem CID159293909
Molecular FormulaC51H53N9O6
Molecular Weight888.04 g/mol
Exact Mass887.41
IUPAC NameN-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide
SMILESC=C1CCC[C@H](N2Cc3c(NC(=O)CCC(=O)CCCCCNC(=O)CNC4(c5ccc(-c6nc7ccn8c(=O)[nH]nc8c7cc6-c6ccccc6)cc5)CCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C51H53N9O6/c1-32-11-8-17-43(48(64)54-32)60-31-40-37(49(60)65)15-9-16-41(40)55-44(62)23-22-36(61)14-6-3-7-27-52-45(63)30-53-51(25-10-26-51)35-20-18-34(19-21-35)46-38(33-12-4-2-5-13-33)29-39-42(56-46)24-28-59-47(39)57-58-50(59)66/h2,4-5,9,12-13,15-16,18-21,24,28-29,43,53H,1,3,6-8,10-11,14,17,22-23,25-27,30-31H2,(H,52,63)(H,54,64)(H,55,62)(H,58,66)/t43-/m0/s1
InChIKeyAZRYXVIILCDYBX-QLKFWGTOSA-N
XLogP6.68
TPSA199.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.04
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide with MolForge

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Related Compounds

N-[6-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]hexyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide
CID 139481449
N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide
CID 147415375
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-enamide
CID 73293262
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide
CID 129101660
N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-(2-propoxyethoxy)ethoxy]propanamide
CID 158300924
N-[11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxoundecyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 147975273
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 155292318
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid
CID 164997127

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide?
The IUPAC name of N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide (CID 159293909) is N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide.
What is the SMILES notation for N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide?
The canonical SMILES for N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide is C=C1CCC[C@H](N2Cc3c(NC(=O)CCC(=O)CCCCCNC(=O)CNC4(c5ccc(-c6nc7ccn8c(=O)[nH]nc8c7cc6-c6ccccc6)cc5)CCC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide?
The InChIKey is AZRYXVIILCDYBX-QLKFWGTOSA-N. The full InChI is InChI=1S/C51H53N9O6/c1-32-11-8-17-43(48(64)54-32)60-31-40-37(49(60)65)15-9-16-41(40)55-44(62)23-22-36(61)14-6-3-7-27-52-45(63)30-53-51(25-10-26-51)35-20-18-34(19-21-35)46-38(33-12-4-2-5-13-33)29-39-42(56-46)24-28-59-47(39)57-58-50(59)66/h2,4-5,9,12-13,15-16,18-21,24,28-29,43,53H,1,3,6-8,10-11,14,17,22-23,25-27,30-31H2,(H,52,63)(H,54,64)(H,55,62)(H,58,66)/t43-/m0/s1.
What are the key properties of N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide?
N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide has a molecular weight of 888.04 g/mol, XLogP of 6.68, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide is sourced from PubChem (CID 159293909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).