3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C25H26N4O6 — CID 19417484

IUPAC3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O6/c26-12-4-2-1-3-6-18-9-10-22-21(15-18)25(33)27(13-11-24(31)32)17-23(30)28(22)16-19-7-5-8-20(14-19)29(34)35/h5,7-10,14-15H,1-2,4,11-13,16-17,26H2,(H,31,32)
InChIKeyYKIUXMWNHAKRRO-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.54
Rot. Bonds9

About 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 19417484) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID19417484
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O6/c26-12-4-2-1-3-6-18-9-10-22-21(15-18)25(33)27(13-11-24(31)32)17-23(30)28(22)16-19-7-5-8-20(14-19)29(34)35/h5,7-10,14-15H,1-2,4,11-13,16-17,26H2,(H,31,32)
InChIKeyYKIUXMWNHAKRRO-UHFFFAOYSA-N
XLogP2.54
TPSA147.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[7-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22905421
ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70055829
4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
CID 57315869
3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 70067686
3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 22905036
3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 22905350
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 22905396
3-[6-(6-aminohex-1-ynyl)-4-methyl-3,8-dioxo-2,7-dihydroquinoxalin-1-yl]propanoic acid
CID 19417483
ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70056991
8-(3-nitrophenyl)octanoic acid
CID 57120738
2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione
CID 162171519

Frequently Asked Questions

What is the IUPAC name of 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 19417484) is 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is NCCCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is YKIUXMWNHAKRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c26-12-4-2-1-3-6-18-9-10-22-21(15-18)25(33)27(13-11-24(31)32)17-23(30)28(22)16-19-7-5-8-20(14-19)29(34)35/h5,7-10,14-15H,1-2,4,11-13,16-17,26H2,(H,31,32).
What are the key properties of 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 478.51 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(6-aminohex-1-ynyl)-1-[(3-nitrophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 19417484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).