tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate

C25H29N3O6 — CID 58280656

IUPACtert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(32)28-14-11-21(29)26-12-6-13-27-23(31)16-9-10-20-18(15-16)22(30)17-7-4-5-8-19(17)33-20/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,26,29)(H,27,31)(H,28,32)
InChIKeyOSUBIACJDDTSJA-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.10
Rot. Bonds8

About tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate (PubChem CID 58280656) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate
PubChem CID58280656
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nametert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(32)28-14-11-21(29)26-12-6-13-27-23(31)16-9-10-20-18(15-16)22(30)17-7-4-5-8-19(17)33-20/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,26,29)(H,27,31)(H,28,32)
InChIKeyOSUBIACJDDTSJA-UHFFFAOYSA-N
XLogP3.10
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921652
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate (CID 58280656) is tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccc2oc3ccccc3c(=O)c2c1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate?
The InChIKey is OSUBIACJDDTSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-25(2,3)34-24(32)28-14-11-21(29)26-12-6-13-27-23(31)16-9-10-20-18(15-16)22(30)17-7-4-5-8-19(17)33-20/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,26,29)(H,27,31)(H,28,32).
What are the key properties of tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate has a molecular weight of 467.52 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate is sourced from PubChem (CID 58280656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).